butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate

C19H22F2N4O4 — CID 10364085

IUPACbutyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C19H22F2N4O4/c1-3-4-5-29-19(28)15-10-16(25-24-15)23-18(27)11(2)22-17(26)8-12-6-13(20)9-14(21)7-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyKXQGRPZNLBUIES-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.33
Rot. Bonds9

About butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate

butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate (PubChem CID 10364085) has the molecular formula C19H22F2N4O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
PubChem CID10364085
Molecular FormulaC19H22F2N4O4
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Namebutyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C19H22F2N4O4/c1-3-4-5-29-19(28)15-10-16(25-24-15)23-18(27)11(2)22-17(26)8-12-6-13(20)9-14(21)7-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyKXQGRPZNLBUIES-UHFFFAOYSA-N
XLogP2.33
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 75452598
ethyl 5-[2-(2,3-difluorophenyl)acetamido]-1H-pyrazole-3-carboxylate
CID 84599764
N-butan-2-yl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxamide
CID 9979580
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(hydroxymethyl)-1H-pyrazol-3-yl]butanamide
CID 9998111
methyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
CID 9998960
N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide
CID 10003415
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]butanamide
CID 10045319
ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
CID 10068325
ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
CID 10069196
3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-N,N-bis(prop-2-enyl)-1H-pyrazole-5-carboxamide
CID 10095035
N-cyclohexyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-N-ethyl-1H-pyrazole-5-carboxamide
CID 10390182

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
The IUPAC name of butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate (CID 10364085) is butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate is CCCCOC(=O)c1cc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
The InChIKey is KXQGRPZNLBUIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O4/c1-3-4-5-29-19(28)15-10-16(25-24-15)23-18(27)11(2)22-17(26)8-12-6-13(20)9-14(21)7-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 10364085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).