N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

C30H40N4O3 — CID 171683297

IUPACN-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCC(c2ccc(NC(=O)c3cc(CC(C)C)nn3C)cc2)CC1
InChIInChI=1S/C30H40N4O3/c1-19(2)16-24-17-26(33(7)32-24)28(35)31-23-10-8-21(9-11-23)22-12-14-34(15-13-22)29(36)25-18-27(30(4,5)6)37-20(25)3/h8-11,17-19,22H,12-16H2,1-7H3,(H,31,35)
InChIKeyPOCWYWNXEOUOGT-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.09
Rot. Bonds6

About N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 171683297) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID171683297
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC NameN-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCC(c2ccc(NC(=O)c3cc(CC(C)C)nn3C)cc2)CC1
InChIInChI=1S/C30H40N4O3/c1-19(2)16-24-17-26(33(7)32-24)28(35)31-23-10-8-21(9-11-23)22-12-14-34(15-13-22)29(36)25-18-27(30(4,5)6)37-20(25)3/h8-11,17-19,22H,12-16H2,1-7H3,(H,31,35)
InChIKeyPOCWYWNXEOUOGT-UHFFFAOYSA-N
XLogP6.09
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[4-[1-(7-methylimidazo[1,2-a]pyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171698401
5-tert-butyl-2-methyl-N-phenylfuran-3-carboxamide
CID 2742902
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 70721848
(3-tert-butyl-1-methylpyrazol-4-yl)-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 146086308
1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250648
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95426769
1-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70767251
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone
CID 46957093
[(3S,4R)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 133138619
1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide
CID 96580843
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
2-methyl-N-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]pyrazole-3-carboxamide
CID 71934871

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (CID 171683297) is N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is Cc1oc(C(C)(C)C)cc1C(=O)N1CCC(c2ccc(NC(=O)c3cc(CC(C)C)nn3C)cc2)CC1.
What is the InChIKey of N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is POCWYWNXEOUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19(2)16-24-17-26(33(7)32-24)28(35)31-23-10-8-21(9-11-23)22-12-14-34(15-13-22)29(36)25-18-27(30(4,5)6)37-20(25)3/h8-11,17-19,22H,12-16H2,1-7H3,(H,31,35).
What are the key properties of N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-tert-butyl-2-methylfuran-3-carbonyl)piperidin-4-yl]phenyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171683297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).