3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine

C21H26F3N5O2 — CID 155149749

IUPAC3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine
SMILESC/N=C(/Nc1c(C=O)c(CO)nn1C(c1ccc(C(C)(F)F)cc1F)C1CC1)N(C)C
InChIInChI=1S/C21H26F3N5O2/c1-21(23,24)13-7-8-14(16(22)9-13)18(12-5-6-12)29-19(26-20(25-2)28(3)4)15(10-30)17(11-31)27-29/h7-10,12,18,31H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyANCJMJLYTZZZSR-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.40
Rot. Bonds7

About 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine

3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine (PubChem CID 155149749) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine.

Molecular Properties

Compound Name3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine
PubChem CID155149749
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine
SMILESC/N=C(/Nc1c(C=O)c(CO)nn1C(c1ccc(C(C)(F)F)cc1F)C1CC1)N(C)C
InChIInChI=1S/C21H26F3N5O2/c1-21(23,24)13-7-8-14(16(22)9-13)18(12-5-6-12)29-19(26-20(25-2)28(3)4)15(10-30)17(11-31)27-29/h7-10,12,18,31H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyANCJMJLYTZZZSR-UHFFFAOYSA-N
XLogP3.40
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine?
The IUPAC name of 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine (CID 155149749) is 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine.
What is the SMILES notation for 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine?
The canonical SMILES for 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine is C/N=C(/Nc1c(C=O)c(CO)nn1C(c1ccc(C(C)(F)F)cc1F)C1CC1)N(C)C.
What is the InChIKey of 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine?
The InChIKey is ANCJMJLYTZZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-21(23,24)13-7-8-14(16(22)9-13)18(12-5-6-12)29-19(26-20(25-2)28(3)4)15(10-30)17(11-31)27-29/h7-10,12,18,31H,5-6,11H2,1-4H3,(H,25,26).
What are the key properties of 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine?
3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine has a molecular weight of 437.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine is sourced from PubChem (CID 155149749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).