(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide

C23H31N3O2 — CID 126439131

IUPAC(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide
SMILESCc1nn(C)c(C)c1CN(CCO)C(=O)[C@@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C23H31N3O2/c1-17-20(18(2)25(3)24-17)15-26(13-14-27)21(28)23(19-9-5-4-6-10-19)16-22(23)11-7-8-12-22/h4-6,9-10,27H,7-8,11-16H2,1-3H3/t23-/m0/s1
InChIKeyFPLPDWCLEIJDLP-QHCPKHFHSA-N
MW381.52 g/mol
LogP3.26
Rot. Bonds6

About (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide

(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide (PubChem CID 126439131) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide
PubChem CID126439131
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide
SMILESCc1nn(C)c(C)c1CN(CCO)C(=O)[C@@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C23H31N3O2/c1-17-20(18(2)25(3)24-17)15-26(13-14-27)21(28)23(19-9-5-4-6-10-19)16-22(23)11-7-8-12-22/h4-6,9-10,27H,7-8,11-16H2,1-3H3/t23-/m0/s1
InChIKeyFPLPDWCLEIJDLP-QHCPKHFHSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 91834430
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
CID 119060920
(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126427661
N-[5-[[2-hydroxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamoyl]amino]-2-methylphenyl]propanamide
CID 118783640
(2R)-N-[1-(hydroxymethyl)cyclopentyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126423700
N-[(1-methylimidazol-2-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 42780924
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 70714353
1-(2-hydroxyethyl)-3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 72907404
1-[benzyl(2-hydroxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62116197
1-amino-N-benzyl-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 54870816
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 42793444

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide (CID 126439131) is (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide is Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@@]1(c2ccccc2)CC12CCCC2.
What is the InChIKey of (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide?
The InChIKey is FPLPDWCLEIJDLP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17-20(18(2)25(3)24-17)15-26(13-14-27)21(28)23(19-9-5-4-6-10-19)16-22(23)11-7-8-12-22/h4-6,9-10,27H,7-8,11-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide?
(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 126439131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).