1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide

C17H23N7O3 — CID 176657160

IUPAC1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(-n3cc([N+](=O)[O-])c(C(N)=O)n3)cn2)CC1
InChIInChI=1S/C17H23N7O3/c1-17(2,3)22-8-6-21(7-9-22)14-5-4-12(10-19-14)23-11-13(24(26)27)15(20-23)16(18)25/h4-5,10-11H,6-9H2,1-3H3,(H2,18,25)
InChIKeyCBSSGOGBCMESJR-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.19
Rot. Bonds4

About 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide

1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide (PubChem CID 176657160) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide
PubChem CID176657160
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(-n3cc([N+](=O)[O-])c(C(N)=O)n3)cn2)CC1
InChIInChI=1S/C17H23N7O3/c1-17(2,3)22-8-6-21(7-9-22)14-5-4-12(10-19-14)23-11-13(24(26)27)15(20-23)16(18)25/h4-5,10-11H,6-9H2,1-3H3,(H2,18,25)
InChIKeyCBSSGOGBCMESJR-UHFFFAOYSA-N
XLogP1.19
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
CID 107347095
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
CID 174496399
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238
1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
CID 9184210
ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359464
N-[3-carbamoyl-1-(6-piperazin-1-yl-3-pyridinyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 175973090
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 166010057

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide (CID 176657160) is 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide is CC(C)(C)N1CCN(c2ccc(-n3cc([N+](=O)[O-])c(C(N)=O)n3)cn2)CC1.
What is the InChIKey of 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is CBSSGOGBCMESJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3/c1-17(2,3)22-8-6-21(7-9-22)14-5-4-12(10-19-14)23-11-13(24(26)27)15(20-23)16(18)25/h4-5,10-11H,6-9H2,1-3H3,(H2,18,25).
What are the key properties of 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide?
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 176657160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).