methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

C14H16ClN3O2 — CID 86664779

IUPACmethyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C14H16ClN3O2/c1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h6-10H,2-5H2,1H3
InChIKeyPCVWIBLDHOMPFE-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.83
Rot. Bonds2

About methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 86664779) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID86664779
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Namemethyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C14H16ClN3O2/c1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h6-10H,2-5H2,1H3
InChIKeyPCVWIBLDHOMPFE-UHFFFAOYSA-N
XLogP2.83
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 86664779) is methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.
What is the InChIKey of methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is PCVWIBLDHOMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h6-10H,2-5H2,1H3.
What are the key properties of methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86664779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).