(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C18H29N3O3 — CID 146101329

IUPAC(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC2(CCO)CCCC2)c2c1[C@H](C)O[C@H](C)C2
InChIInChI=1S/C18H29N3O3/c1-4-21-16-13(3)24-12(2)11-14(16)15(20-21)17(23)19-18(9-10-22)7-5-6-8-18/h12-13,22H,4-11H2,1-3H3,(H,19,23)/t12-,13+/m1/s1
InChIKeyPKSPVYRTAHKSEF-OLZOCXBDSA-N
MW335.45 g/mol
LogP2.35
Rot. Bonds5

About (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146101329) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146101329
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC2(CCO)CCCC2)c2c1[C@H](C)O[C@H](C)C2
InChIInChI=1S/C18H29N3O3/c1-4-21-16-13(3)24-12(2)11-14(16)15(20-21)17(23)19-18(9-10-22)7-5-6-8-18/h12-13,22H,4-11H2,1-3H3,(H,19,23)/t12-,13+/m1/s1
InChIKeyPKSPVYRTAHKSEF-OLZOCXBDSA-N
XLogP2.35
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146101329) is (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is CCn1nc(C(=O)NC2(CCO)CCCC2)c2c1[C@H](C)O[C@H](C)C2.
What is the InChIKey of (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is PKSPVYRTAHKSEF-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-21-16-13(3)24-12(2)11-14(16)15(20-21)17(23)19-18(9-10-22)7-5-6-8-18/h12-13,22H,4-11H2,1-3H3,(H,19,23)/t12-,13+/m1/s1.
What are the key properties of (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-ethyl-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146101329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).