tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate

C27H31FN4O4 — CID 2984054

IUPACtert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-15-13-18(14-16-31)21-17-32(22-7-5-6-8-23(22)35-4)30-24(21)25(33)29-20-11-9-19(28)10-12-20/h5-12,17-18H,13-16H2,1-4H3,(H,29,33)
InChIKeyVBYJQCCUBGJUSI-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 2984054) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID2984054
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nametert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-15-13-18(14-16-31)21-17-32(22-7-5-6-8-23(22)35-4)30-24(21)25(33)29-20-11-9-19(28)10-12-20/h5-12,17-18H,13-16H2,1-4H3,(H,29,33)
InChIKeyVBYJQCCUBGJUSI-UHFFFAOYSA-N
XLogP5.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-(2-methoxy-5-methylphenyl)-1-phenylpyrazole-3-carboxamide
CID 7992588
(3S)-3-[2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308877
(3S)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308934
(3S)-3-[2-[(4-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309005
3-(2-Methoxy-phenylcarbamoyl)-pyrazole-1-carboxylic acid butyl ester
CID 654121
[4-(2-methoxyphenyl)piperazino](1-phenyl-5-propyl-1H-pyrazol-4-yl)methanone
CID 2811414
tert-butyl 4-(1-(tert-butyl)-4-{[4-(2-methoxyphenyl)piperazino]carbonyl}-1H-pyrazol-5-yl)tetrahydro-1(2H)-pyridinecarboxylate
CID 16023747
Tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16024030
Tert-butyl 4-[4-(benzylcarbamoyl)-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024157
1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)piperazine
CID 20906556
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 24982004
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)H-pyrazolo[1,5-a]pyridine-5-carboxamide
CID 44361021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate (CID 2984054) is tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate is COc1ccccc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is VBYJQCCUBGJUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-15-13-18(14-16-31)21-17-32(22-7-5-6-8-23(22)35-4)30-24(21)25(33)29-20-11-9-19(28)10-12-20/h5-12,17-18H,13-16H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-fluorophenyl)carbamoyl]-1-(2-methoxyphenyl)pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 2984054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).