tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C27H31ClN4O3 — CID 46281031

IUPACtert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1cccc(-n2ncc(C(=O)Nc3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H31ClN4O3/c1-18-6-5-7-22(16-18)32-24(19-12-14-31(15-13-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-10-8-20(28)9-11-21/h5-11,16-17,19H,12-15H2,1-4H3,(H,30,33)
InChIKeyUTJWBLCCMVFJDO-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281031) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281031
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1cccc(-n2ncc(C(=O)Nc3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H31ClN4O3/c1-18-6-5-7-22(16-18)32-24(19-12-14-31(15-13-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-10-8-20(28)9-11-21/h5-11,16-17,19H,12-15H2,1-4H3,(H,30,33)
InChIKeyUTJWBLCCMVFJDO-UHFFFAOYSA-N
XLogP6.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281031) is tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1cccc(-n2ncc(C(=O)Nc3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is UTJWBLCCMVFJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-18-6-5-7-22(16-18)32-24(19-12-14-31(15-13-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-10-8-20(28)9-11-21/h5-11,16-17,19H,12-15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-chlorophenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).