5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine

C17H14ClN9O2 — CID 170699244

IUPAC5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccn[nH]4)n3)cn2)cc1
InChIInChI=1S/C17H14ClN9O2/c18-14-8-19-17(24-16(14)23-15-5-6-20-25-15)22-12-7-21-26(10-12)9-11-1-3-13(4-2-11)27(28)29/h1-8,10H,9H2,(H3,19,20,22,23,24,25)
InChIKeyWSICUNLBDQBVFB-UHFFFAOYSA-N
MW411.81 g/mol
LogP3.49
Rot. Bonds7

About 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 170699244) has the molecular formula C17H14ClN9O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID170699244
Molecular FormulaC17H14ClN9O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccn[nH]4)n3)cn2)cc1
InChIInChI=1S/C17H14ClN9O2/c18-14-8-19-17(24-16(14)23-15-5-6-20-25-15)22-12-7-21-26(10-12)9-11-1-3-13(4-2-11)27(28)29/h1-8,10H,9H2,(H3,19,20,22,23,24,25)
InChIKeyWSICUNLBDQBVFB-UHFFFAOYSA-N
XLogP3.49
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 170699278
tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 170699321
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 170699240
5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
CID 170699340
5-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
CID 141287443
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699248
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
N-(2,6-dichloro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 104917216
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
2-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
CID 157013114
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19459720

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 170699244) is 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine is O=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccn[nH]4)n3)cn2)cc1.
What is the InChIKey of 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is WSICUNLBDQBVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN9O2/c18-14-8-19-17(24-16(14)23-15-5-6-20-25-15)22-12-7-21-26(10-12)9-11-1-3-13(4-2-11)27(28)29/h1-8,10H,9H2,(H3,19,20,22,23,24,25).
What are the key properties of 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 411.81 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170699244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).