4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid

C27H22ClN5O3 — CID 176771791

IUPAC4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1cc2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(cnn3Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C27H22ClN5O3/c1-32-15-18-12-21(25(34)30-27(10-11-27)19-6-4-17(5-7-19)26(35)36)24-22(23(18)31-32)13-29-33(24)14-16-2-8-20(28)9-3-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,30,34)(H,35,36)
InChIKeyPBBLFLFXJFVLFR-UHFFFAOYSA-N
MW499.96 g/mol
LogP4.74
Rot. Bonds6

About 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176771791) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID176771791
Molecular FormulaC27H22ClN5O3
Molecular Weight499.96 g/mol
Exact Mass499.14
IUPAC Name4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1cc2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(cnn3Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C27H22ClN5O3/c1-32-15-18-12-21(25(34)30-27(10-11-27)19-6-4-17(5-7-19)26(35)36)24-22(23(18)31-32)13-29-33(24)14-16-2-8-20(28)9-3-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,30,34)(H,35,36)
InChIKeyPBBLFLFXJFVLFR-UHFFFAOYSA-N
XLogP4.74
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772660
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176771143
4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773305
4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772030
4-[1-[[5-(4-cyanophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771251
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772991
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 175198434
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
N-[1-(4-chlorophenyl)cyclopropyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 56788161
4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772247

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid (CID 176771791) is 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid is Cn1cc2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(cnn3Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is PBBLFLFXJFVLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3/c1-32-15-18-12-21(25(34)30-27(10-11-27)19-6-4-17(5-7-19)26(35)36)24-22(23(18)31-32)13-29-33(24)14-16-2-8-20(28)9-3-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 499.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176771791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).