N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide

C22H18FN5O2 — CID 175682339

IUPACN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCc1ccc(-c2noc([C@H]3C[C@@H]3F)n2)cc1NC(=O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C22H18FN5O2/c1-12-7-8-14(20-26-22(30-28-20)15-10-17(15)23)9-18(12)25-21(29)16-11-24-27-19(16)13-5-3-2-4-6-13/h2-9,11,15,17H,10H2,1H3,(H,24,27)(H,25,29)/t15-,17-/m0/s1
InChIKeyMBCUYWGKWVNQRN-RDJZCZTQSA-N
MW403.42 g/mol
LogP4.51
Rot. Bonds5

About N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide

N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 175682339) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID175682339
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC NameN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCc1ccc(-c2noc([C@H]3C[C@@H]3F)n2)cc1NC(=O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C22H18FN5O2/c1-12-7-8-14(20-26-22(30-28-20)15-10-17(15)23)9-18(12)25-21(29)16-11-24-27-19(16)13-5-3-2-4-6-13/h2-9,11,15,17H,10H2,1H3,(H,24,27)(H,25,29)/t15-,17-/m0/s1
InChIKeyMBCUYWGKWVNQRN-RDJZCZTQSA-N
XLogP4.51
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide (CID 175682339) is N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide is Cc1ccc(-c2noc([C@H]3C[C@@H]3F)n2)cc1NC(=O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is MBCUYWGKWVNQRN-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-12-7-8-14(20-26-22(30-28-20)15-10-17(15)23)9-18(12)25-21(29)16-11-24-27-19(16)13-5-3-2-4-6-13/h2-9,11,15,17H,10H2,1H3,(H,24,27)(H,25,29)/t15-,17-/m0/s1.
What are the key properties of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 175682339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).