N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide

C23H19ClN6O3S — CID 71679288

IUPACN-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1[nH]nc2ccc(Cl)cc12)c1cnn(Cc2ccc(S(=O)(=O)n3cccc3)cc2)c1
InChIInChI=1S/C23H19ClN6O3S/c24-18-5-8-21-20(11-18)22(28-27-21)13-25-23(31)17-12-26-29(15-17)14-16-3-6-19(7-4-16)34(32,33)30-9-1-2-10-30/h1-12,15H,13-14H2,(H,25,31)(H,27,28)
InChIKeyGTRFEPOHNJDJCO-UHFFFAOYSA-N
MW494.96 g/mol
LogP3.43
Rot. Bonds7

About N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide

N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 71679288) has the molecular formula C23H19ClN6O3S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID71679288
Molecular FormulaC23H19ClN6O3S
Molecular Weight494.96 g/mol
Exact Mass494.09
IUPAC NameN-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1[nH]nc2ccc(Cl)cc12)c1cnn(Cc2ccc(S(=O)(=O)n3cccc3)cc2)c1
InChIInChI=1S/C23H19ClN6O3S/c24-18-5-8-21-20(11-18)22(28-27-21)13-25-23(31)17-12-26-29(15-17)14-16-3-6-19(7-4-16)34(32,33)30-9-1-2-10-30/h1-12,15H,13-14H2,(H,25,31)(H,27,28)
InChIKeyGTRFEPOHNJDJCO-UHFFFAOYSA-N
XLogP3.43
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide (CID 71679288) is N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide is O=C(NCc1[nH]nc2ccc(Cl)cc12)c1cnn(Cc2ccc(S(=O)(=O)n3cccc3)cc2)c1.
What is the InChIKey of N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is GTRFEPOHNJDJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3S/c24-18-5-8-21-20(11-18)22(28-27-21)13-25-23(31)17-12-26-29(15-17)14-16-3-6-19(7-4-16)34(32,33)30-9-1-2-10-30/h1-12,15H,13-14H2,(H,25,31)(H,27,28).
What are the key properties of N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2H-indazol-3-yl)methyl]-1-[(4-pyrrol-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71679288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).