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

C27H31FN4O4 — CID 46256610

IUPACtert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-14-12-18(13-15-31)24-23(17-29-32(24)21-10-8-19(28)9-11-21)25(33)30-20-6-5-7-22(16-20)35-4/h5-11,16-18H,12-15H2,1-4H3,(H,30,33)
InChIKeyIYUHVNQCBXYJRM-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.39
Rot. Bonds5

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

tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46256610) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46256610
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-14-12-18(13-15-31)24-23(17-29-32(24)21-10-8-19(28)9-11-21)25(33)30-20-6-5-7-22(16-20)35-4/h5-11,16-18H,12-15H2,1-4H3,(H,30,33)
InChIKeyIYUHVNQCBXYJRM-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46256610) is tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IYUHVNQCBXYJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-14-12-18(13-15-31)24-23(17-29-32(24)21-10-8-19(28)9-11-21)25(33)30-20-6-5-7-22(16-20)35-4/h5-11,16-18H,12-15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-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-[1-(4-fluorophenyl)-4-[(3-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46256610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).