[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol

C15H18ClN5O — CID 91782976

IUPAC[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
SMILESOC(c1cc2n(n1)CCCN(c1ncc(Cl)cn1)C2)C1CC1
InChIInChI=1S/C15H18ClN5O/c16-11-7-17-15(18-8-11)20-4-1-5-21-12(9-20)6-13(19-21)14(22)10-2-3-10/h6-8,10,14,22H,1-5,9H2
InChIKeyHXSWGTLDGHVVIV-UHFFFAOYSA-N
MW319.80 g/mol
LogP2.18
Rot. Bonds3

About [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol

[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol (PubChem CID 91782976) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol.

Molecular Properties

Compound Name[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
PubChem CID91782976
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
SMILESOC(c1cc2n(n1)CCCN(c1ncc(Cl)cn1)C2)C1CC1
InChIInChI=1S/C15H18ClN5O/c16-11-7-17-15(18-8-11)20-4-1-5-21-12(9-20)6-13(19-21)14(22)10-2-3-10/h6-8,10,14,22H,1-5,9H2
InChIKeyHXSWGTLDGHVVIV-UHFFFAOYSA-N
XLogP2.18
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
The IUPAC name of [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol (CID 91782976) is [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol.
What is the SMILES notation for [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
The canonical SMILES for [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol is OC(c1cc2n(n1)CCCN(c1ncc(Cl)cn1)C2)C1CC1.
What is the InChIKey of [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
The InChIKey is HXSWGTLDGHVVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-11-7-17-15(18-8-11)20-4-1-5-21-12(9-20)6-13(19-21)14(22)10-2-3-10/h6-8,10,14,22H,1-5,9H2.
What are the key properties of [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol has a molecular weight of 319.80 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol is sourced from PubChem (CID 91782976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).