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

C31H37ClN4O3 — CID 98283377

IUPACtert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C31H37ClN4O3/c1-21-5-7-22(8-6-21)24-15-18-35(20-24)29(37)27-19-33-36(26-11-9-25(32)10-12-26)28(27)23-13-16-34(17-14-23)30(38)39-31(2,3)4/h5-12,19,23-24H,13-18,20H2,1-4H3/t24-/m1/s1
InChIKeyXPMFQXYSHDRLFX-XMMPIXPASA-N
MW549.12 g/mol
LogP6.58
Rot. Bonds4

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

tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 98283377) has the molecular formula C31H37ClN4O3 and a molecular weight of 549.12 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID98283377
Molecular FormulaC31H37ClN4O3
Molecular Weight549.12 g/mol
Exact Mass548.26
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C31H37ClN4O3/c1-21-5-7-22(8-6-21)24-15-18-35(20-24)29(37)27-19-33-36(26-11-9-25(32)10-12-26)28(27)23-13-16-34(17-14-23)30(38)39-31(2,3)4/h5-12,19,23-24H,13-18,20H2,1-4H3/t24-/m1/s1
InChIKeyXPMFQXYSHDRLFX-XMMPIXPASA-N
XLogP6.58
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 92692459
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256692
tert-butyl 4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280957
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 67975670
1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67976949
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281370
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 98283377) is tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc([C@@H]2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is XPMFQXYSHDRLFX-XMMPIXPASA-N. The full InChI is InChI=1S/C31H37ClN4O3/c1-21-5-7-22(8-6-21)24-15-18-35(20-24)29(37)27-19-33-36(26-11-9-25(32)10-12-26)28(27)23-13-16-34(17-14-23)30(38)39-31(2,3)4/h5-12,19,23-24H,13-18,20H2,1-4H3/t24-/m1/s1.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 549.12 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 98283377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).