2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C22H14ClF12N5O2 — CID 130357088

IUPAC2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C22H14ClF12N5O2/c1-39-17(40-8-10(7-36-40)9-2-5-13(23)12(6-9)16(41)37-11-3-4-11)14(15(38-39)18(24,25)20(28,29)30)42-22(34,35)19(26,27)21(31,32)33/h2,5-8,11H,3-4H2,1H3,(H,37,41)
InChIKeyCJNSOETXLMJJNP-UHFFFAOYSA-N
MW643.82 g/mol
LogP6.64
Rot. Bonds8

About 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 130357088) has the molecular formula C22H14ClF12N5O2 and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
PubChem CID130357088
Molecular FormulaC22H14ClF12N5O2
Molecular Weight643.82 g/mol
Exact Mass643.06
IUPAC Name2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C22H14ClF12N5O2/c1-39-17(40-8-10(7-36-40)9-2-5-13(23)12(6-9)16(41)37-11-3-4-11)14(15(38-39)18(24,25)20(28,29)30)42-22(34,35)19(26,27)21(31,32)33/h2,5-8,11H,3-4H2,1H3,(H,37,41)
InChIKeyCJNSOETXLMJJNP-UHFFFAOYSA-N
XLogP6.64
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 130357088) is 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The InChIKey is CJNSOETXLMJJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF12N5O2/c1-39-17(40-8-10(7-36-40)9-2-5-13(23)12(6-9)16(41)37-11-3-4-11)14(15(38-39)18(24,25)20(28,29)30)42-22(34,35)19(26,27)21(31,32)33/h2,5-8,11H,3-4H2,1H3,(H,37,41).
What are the key properties of 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 643.82 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 130357088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).