N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide

C21H18ClN5O2 — CID 71086870

IUPACN-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3Cl)cn2)cc1
InChIInChI=1S/C21H18ClN5O2/c22-18-9-15(20-12-24-7-8-29-20)3-6-19(18)26-21(28)16-11-25-27(13-16)17-4-1-14(10-23)2-5-17/h1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t20-/m1/s1
InChIKeyQQYDLYHRVRGJAF-HXUWFJFHSA-N
MW407.86 g/mol
LogP3.31
Rot. Bonds4

About N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide

N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide (PubChem CID 71086870) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide
PubChem CID71086870
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3Cl)cn2)cc1
InChIInChI=1S/C21H18ClN5O2/c22-18-9-15(20-12-24-7-8-29-20)3-6-19(18)26-21(28)16-11-25-27(13-16)17-4-1-14(10-23)2-5-17/h1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t20-/m1/s1
InChIKeyQQYDLYHRVRGJAF-HXUWFJFHSA-N
XLogP3.31
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide (CID 71086870) is N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide is N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3Cl)cn2)cc1.
What is the InChIKey of N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide?
The InChIKey is QQYDLYHRVRGJAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-18-9-15(20-12-24-7-8-29-20)3-6-19(18)26-21(28)16-11-25-27(13-16)17-4-1-14(10-23)2-5-17/h1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t20-/m1/s1.
What are the key properties of N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide?
N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71086870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).