methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate

C21H27F3N4O3 — CID 123296279

IUPACmethyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCC(C(=O)c1ccc(C(F)(F)F)cc1)C(Nc1cc(C(=O)OC)[nH]n1)NC(C)(C)C
InChIInChI=1S/C21H27F3N4O3/c1-6-14(17(29)12-7-9-13(10-8-12)21(22,23)24)18(26-20(2,3)4)25-16-11-15(27-28-16)19(30)31-5/h7-11,14,18,26H,6H2,1-5H3,(H2,25,27,28)
InChIKeyNZHWNFBEKCAOKL-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.25
Rot. Bonds8

About methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate

methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 123296279) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID123296279
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Namemethyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCC(C(=O)c1ccc(C(F)(F)F)cc1)C(Nc1cc(C(=O)OC)[nH]n1)NC(C)(C)C
InChIInChI=1S/C21H27F3N4O3/c1-6-14(17(29)12-7-9-13(10-8-12)21(22,23)24)18(26-20(2,3)4)25-16-11-15(27-28-16)19(30)31-5/h7-11,14,18,26H,6H2,1-5H3,(H2,25,27,28)
InChIKeyNZHWNFBEKCAOKL-UHFFFAOYSA-N
XLogP4.25
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 3-acetamido-1H-pyrazole-5-carboxylate
CID 44598168
methyl 3-[(3-acetamido-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carboxylate
CID 12073867
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
CID 176574026
methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347719
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate (CID 123296279) is methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate is CCC(C(=O)c1ccc(C(F)(F)F)cc1)C(Nc1cc(C(=O)OC)[nH]n1)NC(C)(C)C.
What is the InChIKey of methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is NZHWNFBEKCAOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-6-14(17(29)12-7-9-13(10-8-12)21(22,23)24)18(26-20(2,3)4)25-16-11-15(27-28-16)19(30)31-5/h7-11,14,18,26H,6H2,1-5H3,(H2,25,27,28).
What are the key properties of methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate?
methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 123296279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).