4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile

C24H19ClN8 — CID 146433230

IUPAC4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(Cl)c(N)c(N(N)c3ccc4cn[nH]c4c3)c2)cc1
InChIInChI=1S/C24H19ClN8/c25-20-9-18(22-7-8-30-32(22)14-16-3-1-15(12-26)2-4-16)10-23(24(20)27)33(28)19-6-5-17-13-29-31-21(17)11-19/h1-11,13H,14,27-28H2,(H,29,31)
InChIKeyRLMULFXJOMVLNX-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.59
Rot. Bonds5

About 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile

4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146433230) has the molecular formula C24H19ClN8 and a molecular weight of 454.93 g/mol. Its IUPAC name is 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146433230
Molecular FormulaC24H19ClN8
Molecular Weight454.93 g/mol
Exact Mass454.14
IUPAC Name4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(Cl)c(N)c(N(N)c3ccc4cn[nH]c4c3)c2)cc1
InChIInChI=1S/C24H19ClN8/c25-20-9-18(22-7-8-30-32(22)14-16-3-1-15(12-26)2-4-16)10-23(24(20)27)33(28)19-6-5-17-13-29-31-21(17)11-19/h1-11,13H,14,27-28H2,(H,29,31)
InChIKeyRLMULFXJOMVLNX-UHFFFAOYSA-N
XLogP4.59
TPSA125.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162477126
4-[[5-[3-ethyl-1-(1H-indazol-6-yl)pyrazolo[4,3-b]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162477006
4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
CID 162477067
4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162476930
4-[(6-aminoindazol-1-yl)methyl]benzonitrile
CID 22693472
4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile
CID 107489977
4-chloro-6-[2-[(5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
CID 146433474
5-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1H-indazol-6-yl)triazolo[1,5-a]pyridine
CID 146433323
4-chloro-1-(1H-indazol-6-yl)-6-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzotriazole
CID 162477073
6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-4-fluoro-1-(1H-indazol-6-yl)benzotriazole
CID 146433539
10-(2-benzylpyrazol-3-yl)-12-fluoro-5-(1H-indazol-6-ylmethyl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene
CID 146433283
4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
CID 62849779

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile (CID 146433230) is 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(Cl)c(N)c(N(N)c3ccc4cn[nH]c4c3)c2)cc1.
What is the InChIKey of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is RLMULFXJOMVLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8/c25-20-9-18(22-7-8-30-32(22)14-16-3-1-15(12-26)2-4-16)10-23(24(20)27)33(28)19-6-5-17-13-29-31-21(17)11-19/h1-11,13H,14,27-28H2,(H,29,31).
What are the key properties of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 454.93 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146433230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).