4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide

C26H25FN4O3S — CID 174394783

IUPAC4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)Nc2ccc(-c3ccccc3)c(S(C)(=O)=O)c2F)c1-c1cccc(CN)c1
InChIInChI=1S/C26H25FN4O3S/c1-3-20-22(18-11-7-8-16(14-18)15-28)24(31-30-20)26(32)29-21-13-12-19(17-9-5-4-6-10-17)25(23(21)27)35(2,33)34/h4-14H,3,15,28H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyGYNVBXNNRPIDGX-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.56
Rot. Bonds7

About 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide

4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide (PubChem CID 174394783) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide
PubChem CID174394783
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)Nc2ccc(-c3ccccc3)c(S(C)(=O)=O)c2F)c1-c1cccc(CN)c1
InChIInChI=1S/C26H25FN4O3S/c1-3-20-22(18-11-7-8-16(14-18)15-28)24(31-30-20)26(32)29-21-13-12-19(17-9-5-4-6-10-17)25(23(21)27)35(2,33)34/h4-14H,3,15,28H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyGYNVBXNNRPIDGX-UHFFFAOYSA-N
XLogP4.56
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide (CID 174394783) is 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)Nc2ccc(-c3ccccc3)c(S(C)(=O)=O)c2F)c1-c1cccc(CN)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide?
The InChIKey is GYNVBXNNRPIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-3-20-22(18-11-7-8-16(14-18)15-28)24(31-30-20)26(32)29-21-13-12-19(17-9-5-4-6-10-17)25(23(21)27)35(2,33)34/h4-14H,3,15,28H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide?
4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 174394783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).