5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine

C22H21ClN8O2 — CID 170699340

IUPAC5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESCn1ncc(-c2nc(Nc3cnn(Cc4ccc([N+](=O)[O-])cc4)c3)ncc2Cl)c1CC1CC1
InChIInChI=1S/C22H21ClN8O2/c1-29-20(8-14-2-3-14)18(10-25-29)21-19(23)11-24-22(28-21)27-16-9-26-30(13-16)12-15-4-6-17(7-5-15)31(32)33/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,24,27,28)
InChIKeyCQBSMHNAUVQDNB-UHFFFAOYSA-N
MW464.92 g/mol
LogP4.38
Rot. Bonds8

About 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine

5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 170699340) has the molecular formula C22H21ClN8O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID170699340
Molecular FormulaC22H21ClN8O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESCn1ncc(-c2nc(Nc3cnn(Cc4ccc([N+](=O)[O-])cc4)c3)ncc2Cl)c1CC1CC1
InChIInChI=1S/C22H21ClN8O2/c1-29-20(8-14-2-3-14)18(10-25-29)21-19(23)11-24-22(28-21)27-16-9-26-30(13-16)12-15-4-6-17(7-5-15)31(32)33/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,24,27,28)
InChIKeyCQBSMHNAUVQDNB-UHFFFAOYSA-N
XLogP4.38
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine 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-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 170699240
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 170699278
5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 170699244
tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 170699321
4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine
CID 139408375
1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610784
7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid
CID 166681510
7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide
CID 146345211
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
3-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674254
[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid
CID 146345169
4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine
CID 140891285

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine (CID 170699340) is 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine is Cn1ncc(-c2nc(Nc3cnn(Cc4ccc([N+](=O)[O-])cc4)c3)ncc2Cl)c1CC1CC1.
What is the InChIKey of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is CQBSMHNAUVQDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O2/c1-29-20(8-14-2-3-14)18(10-25-29)21-19(23)11-24-22(28-21)27-16-9-26-30(13-16)12-15-4-6-17(7-5-15)31(32)33/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,24,27,28).
What are the key properties of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 464.92 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 170699340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).