methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate

C18H20F3N5O3 — CID 67960700

IUPACmethyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(N/C(=N\C(C)(C)C)NC(=O)c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C18H20F3N5O3/c1-17(2,3)24-16(22-13-9-12(25-26-13)15(28)29-4)23-14(27)10-5-7-11(8-6-10)18(19,20)21/h5-9H,1-4H3,(H3,22,23,24,25,26,27)
InChIKeyXRSSBJRLETYSKE-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.21
Rot. Bonds3

About methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate

methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 67960700) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID67960700
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Namemethyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(N/C(=N\C(C)(C)C)NC(=O)c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C18H20F3N5O3/c1-17(2,3)24-16(22-13-9-12(25-26-13)15(28)29-4)23-14(27)10-5-7-11(8-6-10)18(19,20)21/h5-9H,1-4H3,(H3,22,23,24,25,26,27)
InChIKeyXRSSBJRLETYSKE-UHFFFAOYSA-N
XLogP3.21
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 154636998
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 53554031
ethyl 1-(p-tolyl)-5-((3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)amino)-1H-pyrazole-3-carboxylate
CID 167313180
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
methyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
CID 9998960
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
butyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
CID 10364085
4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
CID 57382864
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 57383160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate (CID 67960700) is methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate is COC(=O)c1cc(N/C(=N\C(C)(C)C)NC(=O)c2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is XRSSBJRLETYSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-17(2,3)24-16(22-13-9-12(25-26-13)15(28)29-4)23-14(27)10-5-7-11(8-6-10)18(19,20)21/h5-9H,1-4H3,(H3,22,23,24,25,26,27).
What are the key properties of methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate?
methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 67960700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).