(5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C18H25N3O2 — CID 146115321

IUPAC(5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCC#CCN(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C1CCCC1
InChIInChI=1S/C18H25N3O2/c1-4-5-10-21(14-8-6-7-9-14)18(22)17-15-11-12(2)23-13(3)16(15)19-20-17/h12-14H,6-11H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyYAJLJNCGJRJCKQ-QWHCGFSZSA-N
MW315.42 g/mol
LogP2.84
Rot. Bonds3

About (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146115321) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146115321
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCC#CCN(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C1CCCC1
InChIInChI=1S/C18H25N3O2/c1-4-5-10-21(14-8-6-7-9-14)18(22)17-15-11-12(2)23-13(3)16(15)19-20-17/h12-14H,6-11H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyYAJLJNCGJRJCKQ-QWHCGFSZSA-N
XLogP2.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-N,N-di(cyclobutyl)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111255
(5R,7S)-N-cycloheptyl-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115231
(5R,7S)-N-(3-cyclopropylprop-2-ynyl)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 154799425
(5R,7S)-N-(4,4-dimethylcyclohexyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102997
(5R,7S)-N-(3,3-difluorocyclobutyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146101839
(5R,7S)-N-cyclopropyl-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111229
(5S,7R)-5,7-dimethyl-N-(2-methylpropyl)-N-propan-2-yl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115242
(5R,7S)-N-(3-hydroxypropyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146103143
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111365
(3-cycloheptylazetidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 167952286
(5R,7S)-N-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111564

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146115321) is (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is CC#CCN(C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C)C1CCCC1.
What is the InChIKey of (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is YAJLJNCGJRJCKQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-5-10-21(14-8-6-7-9-14)18(22)17-15-11-12(2)23-13(3)16(15)19-20-17/h12-14H,6-11H2,1-3H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-but-2-ynyl-N-cyclopentyl-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146115321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).