methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate

C14H17N7O6 — CID 135497087

IUPACmethyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])[nH]n2)C(C)C)n[nH]1
InChIInChI=1S/C14H17N7O6/c1-6(2)11(16-12(22)7-5-10(20-17-7)21(25)26)13(23)15-9-4-8(18-19-9)14(24)27-3/h4-6,11H,1-3H3,(H,16,22)(H,17,20)(H2,15,18,19,23)/t11-/m0/s1
InChIKeyOFRSEOYUXBOIGH-NSHDSACASA-N
MW379.33 g/mol
LogP0.22
Rot. Bonds7

About methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate

methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 135497087) has the molecular formula C14H17N7O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID135497087
Molecular FormulaC14H17N7O6
Molecular Weight379.33 g/mol
Exact Mass379.12
IUPAC Namemethyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])[nH]n2)C(C)C)n[nH]1
InChIInChI=1S/C14H17N7O6/c1-6(2)11(16-12(22)7-5-10(20-17-7)21(25)26)13(23)15-9-4-8(18-19-9)14(24)27-3/h4-6,11H,1-3H3,(H,16,22)(H,17,20)(H2,15,18,19,23)/t11-/m0/s1
InChIKeyOFRSEOYUXBOIGH-NSHDSACASA-N
XLogP0.22
TPSA185.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 50.22
H-Bond Donors ≤ 54
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'}

Analyze methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
CID 135408117
methyl 3-acetamido-1H-pyrazole-5-carboxylate
CID 44598168
methyl 3-[(3-acetamido-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carboxylate
CID 12073867
N-(5-acetyl-4H-pyrazol-3-yl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-1H-pyrazole-5-carboxamide
CID 147027783
methyl N-[(2R)-1-[[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 97211863
propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135803057
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
3-(2,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylic acid
CID 64528256
(2R)-3-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 79011182
N-[2-(difluoromethoxy)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803152
5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135413583
N-cyclopropyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135803048

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate (CID 135497087) is methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate is COC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])[nH]n2)C(C)C)n[nH]1.
What is the InChIKey of methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is OFRSEOYUXBOIGH-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N7O6/c1-6(2)11(16-12(22)7-5-10(20-17-7)21(25)26)13(23)15-9-4-8(18-19-9)14(24)27-3/h4-6,11H,1-3H3,(H,16,22)(H,17,20)(H2,15,18,19,23)/t11-/m0/s1.
What are the key properties of methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate?
methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 379.33 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-3-methyl-2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]butanoyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 135497087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).