1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole

C52H50F6N8O4 — CID 165063054

IUPAC1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole
SMILESFc1ccc(-n2ccc(C(F)F)n2)c(COCc2ccccc2)c1.O=Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1
InChIInChI=1S/C26H25F3N4O2.C18H15F3N2O.C8H10N2O/c27-21-8-9-23(19(10-21)16-35-15-18-4-2-1-3-5-18)33-24(11-22(31-33)26(28)29)25(34)20-12-30-32(14-20)13-17-6-7-17;19-15-6-7-17(23-9-8-16(22-23)18(20)21)14(10-15)12-24-11-13-4-2-1-3-5-13;11-6-8-3-9-10(5-8)4-7-1-2-7/h1-5,8-12,14,17,25-26,34H,6-7,13,15-16H2;1-10,18H,11-12H2;3,5-7H,1-2,4H2
InChIKeyRNEUUZVSYJOBIH-UHFFFAOYSA-N
MW965.01 g/mol
LogP11.13
Rot. Bonds19

About 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole

1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole (PubChem CID 165063054) has the molecular formula C52H50F6N8O4 and a molecular weight of 965.01 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole
PubChem CID165063054
Molecular FormulaC52H50F6N8O4
Molecular Weight965.01 g/mol
Exact Mass964.39
IUPAC Name1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole
SMILESFc1ccc(-n2ccc(C(F)F)n2)c(COCc2ccccc2)c1.O=Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1
InChIInChI=1S/C26H25F3N4O2.C18H15F3N2O.C8H10N2O/c27-21-8-9-23(19(10-21)16-35-15-18-4-2-1-3-5-18)33-24(11-22(31-33)26(28)29)25(34)20-12-30-32(14-20)13-17-6-7-17;19-15-6-7-17(23-9-8-16(22-23)18(20)21)14(10-15)12-24-11-13-4-2-1-3-5-13;11-6-8-3-9-10(5-8)4-7-1-2-7/h1-5,8-12,14,17,25-26,34H,6-7,13,15-16H2;1-10,18H,11-12H2;3,5-7H,1-2,4H2
InChIKeyRNEUUZVSYJOBIH-UHFFFAOYSA-N
XLogP11.13
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.01
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole?
The IUPAC name of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole (CID 165063054) is 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole is Fc1ccc(-n2ccc(C(F)F)n2)c(COCc2ccccc2)c1.O=Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1.
What is the InChIKey of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole?
The InChIKey is RNEUUZVSYJOBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2.C18H15F3N2O.C8H10N2O/c27-21-8-9-23(19(10-21)16-35-15-18-4-2-1-3-5-18)33-24(11-22(31-33)26(28)29)25(34)20-12-30-32(14-20)13-17-6-7-17;19-15-6-7-17(23-9-8-16(22-23)18(20)21)14(10-15)12-24-11-13-4-2-1-3-5-13;11-6-8-3-9-10(5-8)4-7-1-2-7/h1-5,8-12,14,17,25-26,34H,6-7,13,15-16H2;1-10,18H,11-12H2;3,5-7H,1-2,4H2.
What are the key properties of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole?
1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole has a molecular weight of 965.01 g/mol, XLogP of 11.13, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole is sourced from PubChem (CID 165063054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).