N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide

C19H18ClFN6O2 — CID 123171666

IUPACN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
SMILESCC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@H](C)O)[nH]n1
InChIInChI=1S/C19H18ClFN6O2/c1-10(23-19(29)18-7-17(11(2)28)24-25-18)9-27-4-3-16(26-27)12-5-14(20)13(8-22)15(21)6-12/h3-7,10-11,28H,9H2,1-2H3,(H,23,29)(H,24,25)/t10?,11-/m0/s1
InChIKeyKCVUDJHOHIJTQB-DTIOYNMSSA-N
MW416.84 g/mol
LogP2.81
Rot. Bonds6

About N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide

N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide (PubChem CID 123171666) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
PubChem CID123171666
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC NameN-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
SMILESCC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@H](C)O)[nH]n1
InChIInChI=1S/C19H18ClFN6O2/c1-10(23-19(29)18-7-17(11(2)28)24-25-18)9-27-4-3-16(26-27)12-5-14(20)13(8-22)15(21)6-12/h3-7,10-11,28H,9H2,1-2H3,(H,23,29)(H,24,25)/t10?,11-/m0/s1
InChIKeyKCVUDJHOHIJTQB-DTIOYNMSSA-N
XLogP2.81
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide (CID 123171666) is N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide is CC(Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@H](C)O)[nH]n1.
What is the InChIKey of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is KCVUDJHOHIJTQB-DTIOYNMSSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c1-10(23-19(29)18-7-17(11(2)28)24-25-18)9-27-4-3-16(26-27)12-5-14(20)13(8-22)15(21)6-12/h3-7,10-11,28H,9H2,1-2H3,(H,23,29)(H,24,25)/t10?,11-/m0/s1.
What are the key properties of N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide?
N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 123171666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).