N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide

C22H23FN4O2 — CID 99626102

IUPACN-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(NC[C@@H]2CCCO2)c(F)c1
InChIInChI=1S/C22H23FN4O2/c1-15-19(14-27(26-15)17-6-3-2-4-7-17)22(28)25-16-9-10-21(20(23)12-16)24-13-18-8-5-11-29-18/h2-4,6-7,9-10,12,14,18,24H,5,8,11,13H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyVXMJLCMQZGNTHD-SFHVURJKSA-N
MW394.45 g/mol
LogP4.16
Rot. Bonds6

About N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 99626102) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID99626102
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(NC[C@@H]2CCCO2)c(F)c1
InChIInChI=1S/C22H23FN4O2/c1-15-19(14-27(26-15)17-6-3-2-4-7-17)22(28)25-16-9-10-21(20(23)12-16)24-13-18-8-5-11-29-18/h2-4,6-7,9-10,12,14,18,24H,5,8,11,13H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyVXMJLCMQZGNTHD-SFHVURJKSA-N
XLogP4.16
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-6-methylpyridine-3-carboxamide
CID 95774376
4-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186214
2-chloro-N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 97309960
3-cyano-N-[3-fluoro-4-[[(2R)-oxolan-2-yl]methylamino]phenyl]benzamide
CID 95633182
N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119892357
N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119892331
3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride
CID 120504135
1-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119892314
2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120800997
2-[1-(3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92880086
7-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]heptanamide
CID 119892317
1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide
CID 138045332

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 99626102) is N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(NC[C@@H]2CCCO2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is VXMJLCMQZGNTHD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-19(14-27(26-15)17-6-3-2-4-7-17)22(28)25-16-9-10-21(20(23)12-16)24-13-18-8-5-11-29-18/h2-4,6-7,9-10,12,14,18,24H,5,8,11,13H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 99626102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).