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

C21H18FN5O2 — CID 71087011

IUPAC1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)cc1
InChIInChI=1S/C21H18FN5O2/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
InChIKeyWSAOKKNDYUHDQT-HXUWFJFHSA-N
MW391.41 g/mol
LogP2.80
Rot. Bonds4

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

1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 71087011) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID71087011
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)cc1
InChIInChI=1S/C21H18FN5O2/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
InChIKeyWSAOKKNDYUHDQT-HXUWFJFHSA-N
XLogP2.80
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (CID 71087011) is 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is WSAOKKNDYUHDQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18FN5O2/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 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71087011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).