N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C20H20N8O3 — CID 51855339

IUPACN-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1nn(C)cc1C[C@H](C)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn12
InChIInChI=1S/C20H20N8O3/c1-12(7-15-10-26(3)25-13(15)2)23-19(29)18-9-17(24-20-21-11-22-27(18)20)14-5-4-6-16(8-14)28(30)31/h4-6,8-12H,7H2,1-3H3,(H,23,29)/t12-/m0/s1
InChIKeyUAEGYKALRQZULM-LBPRGKRZSA-N
MW420.43 g/mol
LogP2.10
Rot. Bonds6

About N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 51855339) has the molecular formula C20H20N8O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID51855339
Molecular FormulaC20H20N8O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC NameN-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1nn(C)cc1C[C@H](C)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn12
InChIInChI=1S/C20H20N8O3/c1-12(7-15-10-26(3)25-13(15)2)23-19(29)18-9-17(24-20-21-11-22-27(18)20)14-5-4-6-16(8-14)28(30)31/h4-6,8-12H,7H2,1-3H3,(H,23,29)/t12-/m0/s1
InChIKeyUAEGYKALRQZULM-LBPRGKRZSA-N
XLogP2.10
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.10
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'}

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Related Compounds

5-(3-nitrophenyl)-N-[(1R)-1-(4-propylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 51855374
N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-6-(3-methoxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44822123
5-(4-fluorophenyl)-N-[(1R)-1-(1-methylpyrazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 51855183
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 44824942
N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4862897
5-(4-fluorophenyl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 51855305
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 51853362
1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea
CID 165411449
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
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4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 51855339) is N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is Cc1nn(C)cc1C[C@H](C)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn12.
What is the InChIKey of N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is UAEGYKALRQZULM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N8O3/c1-12(7-15-10-26(3)25-13(15)2)23-19(29)18-9-17(24-20-21-11-22-27(18)20)14-5-4-6-16(8-14)28(30)31/h4-6,8-12H,7H2,1-3H3,(H,23,29)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]-5-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 51855339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).