N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide

C21H27N3O — CID 86286558

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)C1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C21H27N3O/c1-15-18(16(2)24-23-15)10-13-22-19(25)21(17-8-4-3-5-9-17)14-20(21)11-6-7-12-20/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVJGXYDNRXQOZKW-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.59
Rot. Bonds5

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide (PubChem CID 86286558) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide
PubChem CID86286558
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)C1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C21H27N3O/c1-15-18(16(2)24-23-15)10-13-22-19(25)21(17-8-4-3-5-9-17)14-20(21)11-6-7-12-20/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVJGXYDNRXQOZKW-UHFFFAOYSA-N
XLogP3.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-phenyl-N-[2-(1H-pyrazol-5-yl)ethyl]spiro[2.4]heptane-2-carboxamide
CID 126443610
(2R)-2-phenyl-N-(2-pyridin-4-ylethyl)spiro[2.4]heptane-2-carboxamide
CID 99970498
(2S)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126423833
2-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]spiro[2.4]heptane-2-carboxamide
CID 119066000
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide
CID 136565374
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenylcyclopentane-1-carboxamide
CID 43546852
2-bromo-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717101
(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126431492
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 110717126
(2R)-N-[1-(hydroxymethyl)cyclopentyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126423700
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 119065481
(2R)-2-phenyl-N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]spiro[2.4]heptane-2-carboxamide
CID 126433749

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide (CID 86286558) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide is Cc1n[nH]c(C)c1CCNC(=O)C1(c2ccccc2)CC12CCCC2.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The InChIKey is VJGXYDNRXQOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-18(16(2)24-23-15)10-13-22-19(25)21(17-8-4-3-5-9-17)14-20(21)11-6-7-12-20/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-phenylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 86286558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).