(1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide

C15H17ClN4O — CID 164633389

IUPAC(1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1cnc2c(Cl)cnn2c1)[C@@H]1CC=CCC1
InChIInChI=1S/C15H17ClN4O/c16-13-9-19-20-10-11(8-18-14(13)20)6-7-17-15(21)12-4-2-1-3-5-12/h1-2,8-10,12H,3-7H2,(H,17,21)/t12-/m1/s1
InChIKeyDPEJGRACNBTLJU-GFCCVEGCSA-N
MW304.78 g/mol
LogP2.40
Rot. Bonds4

About (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 164633389) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID164633389
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name(1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1cnc2c(Cl)cnn2c1)[C@@H]1CC=CCC1
InChIInChI=1S/C15H17ClN4O/c16-13-9-19-20-10-11(8-18-14(13)20)6-7-17-15(21)12-4-2-1-3-5-12/h1-2,8-10,12H,3-7H2,(H,17,21)/t12-/m1/s1
InChIKeyDPEJGRACNBTLJU-GFCCVEGCSA-N
XLogP2.40
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide (CID 164633389) is (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCc1cnc2c(Cl)cnn2c1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is DPEJGRACNBTLJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-13-9-19-20-10-11(8-18-14(13)20)6-7-17-15(21)12-4-2-1-3-5-12/h1-2,8-10,12H,3-7H2,(H,17,21)/t12-/m1/s1.
What are the key properties of (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 164633389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).