N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine

C21H21ClN8 — CID 166883917

IUPACN-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine
SMILESCn1nc(C2(C)C=NN(Cc3ccccc3)C2)nc1Nc1ccc2[nH]ncc2c1Cl
InChIInChI=1S/C21H21ClN8/c1-21(12-24-30(13-21)11-14-6-4-3-5-7-14)19-26-20(29(2)28-19)25-17-9-8-16-15(18(17)22)10-23-27-16/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,25,26,28)
InChIKeyZUCXFWDPDSOBJO-UHFFFAOYSA-N
MW420.91 g/mol
LogP3.85
Rot. Bonds5

About N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine

N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine (PubChem CID 166883917) has the molecular formula C21H21ClN8 and a molecular weight of 420.91 g/mol. Its IUPAC name is N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine
PubChem CID166883917
Molecular FormulaC21H21ClN8
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC NameN-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine
SMILESCn1nc(C2(C)C=NN(Cc3ccccc3)C2)nc1Nc1ccc2[nH]ncc2c1Cl
InChIInChI=1S/C21H21ClN8/c1-21(12-24-30(13-21)11-14-6-4-3-5-7-14)19-26-20(29(2)28-19)25-17-9-8-16-15(18(17)22)10-23-27-16/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,25,26,28)
InChIKeyZUCXFWDPDSOBJO-UHFFFAOYSA-N
XLogP3.85
TPSA87.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine?
The IUPAC name of N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine (CID 166883917) is N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine.
What is the SMILES notation for N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine?
The canonical SMILES for N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine is Cn1nc(C2(C)C=NN(Cc3ccccc3)C2)nc1Nc1ccc2[nH]ncc2c1Cl.
What is the InChIKey of N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine?
The InChIKey is ZUCXFWDPDSOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8/c1-21(12-24-30(13-21)11-14-6-4-3-5-7-14)19-26-20(29(2)28-19)25-17-9-8-16-15(18(17)22)10-23-27-16/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,25,26,28).
What are the key properties of N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine?
N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine has a molecular weight of 420.91 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-benzyl-4-methyl-3H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine is sourced from PubChem (CID 166883917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).