4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

C17H20ClN9O4 — CID 19529522

IUPAC4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)c1C(=O)Nc1cnn(C)c1C
InChIInChI=1S/C17H20ClN9O4/c1-5-25-15(17(29)22-11-6-19-24(4)9(11)2)12(7-20-25)21-13(28)8-26-10(3)14(18)16(23-26)27(30)31/h6-7H,5,8H2,1-4H3,(H,21,28)(H,22,29)
InChIKeyOYLSHRZEIWIDRU-UHFFFAOYSA-N
MW449.86 g/mol
LogP1.90
Rot. Bonds7

About 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 19529522) has the molecular formula C17H20ClN9O4 and a molecular weight of 449.86 g/mol. Its IUPAC name is 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
PubChem CID19529522
Molecular FormulaC17H20ClN9O4
Molecular Weight449.86 g/mol
Exact Mass449.13
IUPAC Name4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)c1C(=O)Nc1cnn(C)c1C
InChIInChI=1S/C17H20ClN9O4/c1-5-25-15(17(29)22-11-6-19-24(4)9(11)2)12(7-20-25)21-13(28)8-26-10(3)14(18)16(23-26)27(30)31/h6-7H,5,8H2,1-4H3,(H,21,28)(H,22,29)
InChIKeyOYLSHRZEIWIDRU-UHFFFAOYSA-N
XLogP1.90
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19517651
4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19477417
4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19519602
4-chloro-N-[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-ethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268106
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19265048
N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[(1-ethylpyrazole-3-carbonyl)amino]pyrazole-5-carboxamide
CID 19262390
N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[3-(3-methylpyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19559513
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19538352
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19463637
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19529241

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (CID 19529522) is 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)c1C(=O)Nc1cnn(C)c1C.
What is the InChIKey of 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The InChIKey is OYLSHRZEIWIDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN9O4/c1-5-25-15(17(29)22-11-6-19-24(4)9(11)2)12(7-20-25)21-13(28)8-26-10(3)14(18)16(23-26)27(30)31/h6-7H,5,8H2,1-4H3,(H,21,28)(H,22,29).
What are the key properties of 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 449.86 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19529522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).