N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide

C23H23FN4O3 — CID 96533724

IUPACN-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
SMILESCc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C23H23FN4O3/c1-13-11-17(24)7-10-19(13)28-12-20(29)21(27-28)23(31)25-14(2)15-5-8-18(9-6-15)26-22(30)16-3-4-16/h5-12,14,16,29H,3-4H2,1-2H3,(H,25,31)(H,26,30)/t14-/m1/s1
InChIKeyKHYDEYBQEAEKFK-CQSZACIVSA-N
MW422.46 g/mol
LogP3.86
Rot. Bonds6

About N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide

N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide (PubChem CID 96533724) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
PubChem CID96533724
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
SMILESCc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C23H23FN4O3/c1-13-11-17(24)7-10-19(13)28-12-20(29)21(27-28)23(31)25-14(2)15-5-8-18(9-6-15)26-22(30)16-3-4-16/h5-12,14,16,29H,3-4H2,1-2H3,(H,25,31)(H,26,30)/t14-/m1/s1
InChIKeyKHYDEYBQEAEKFK-CQSZACIVSA-N
XLogP3.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide (CID 96533724) is N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide is Cc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n1.
What is the InChIKey of N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide?
The InChIKey is KHYDEYBQEAEKFK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-13-11-17(24)7-10-19(13)28-12-20(29)21(27-28)23(31)25-14(2)15-5-8-18(9-6-15)26-22(30)16-3-4-16/h5-12,14,16,29H,3-4H2,1-2H3,(H,25,31)(H,26,30)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide?
N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide is sourced from PubChem (CID 96533724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).