N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide

C27H36N6O2 — CID 20892763

IUPACN-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C27H36N6O2/c1-4-30(5-2)20-15-28-25(34)22-13-18-32(19-14-22)27(35)24-21(3)29-33(23-11-7-6-8-12-23)26(24)31-16-9-10-17-31/h6-12,16-17,22H,4-5,13-15,18-20H2,1-3H3,(H,28,34)
InChIKeyXGSLODFNPDABBX-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.28
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide

N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide (PubChem CID 20892763) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
PubChem CID20892763
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC NameN-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C27H36N6O2/c1-4-30(5-2)20-15-28-25(34)22-13-18-32(19-14-22)27(35)24-21(3)29-33(23-11-7-6-8-12-23)26(24)31-16-9-10-17-31/h6-12,16-17,22H,4-5,13-15,18-20H2,1-3H3,(H,28,34)
InChIKeyXGSLODFNPDABBX-UHFFFAOYSA-N
XLogP3.28
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20892732
1-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871295
(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 20892633
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779183
ethyl 4-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 6623485
N-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110717356
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892655
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
CID 49401979
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
ethyl 4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazine-1-carboxylate
CID 46277002
1-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46492518

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide (CID 20892763) is N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide is CCN(CC)CCNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is XGSLODFNPDABBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-4-30(5-2)20-15-28-25(34)22-13-18-32(19-14-22)27(35)24-21(3)29-33(23-11-7-6-8-12-23)26(24)31-16-9-10-17-31/h6-12,16-17,22H,4-5,13-15,18-20H2,1-3H3,(H,28,34).
What are the key properties of N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide?
N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 476.63 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 20892763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).