7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C14H16ClN5O2 — CID 50948555

IUPAC7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)c1[nH]ncc1Cl)CC2
InChIInChI=1S/C14H16ClN5O2/c1-8-17-11-4-6-20(5-3-9(11)13(21)19(8)2)14(22)12-10(15)7-16-18-12/h7H,3-6H2,1-2H3,(H,16,18)
InChIKeyIXLZIFMAEVULGT-UHFFFAOYSA-N
MW321.77 g/mol
LogP0.71
Rot. Bonds1

About 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50948555) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50948555
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)c1[nH]ncc1Cl)CC2
InChIInChI=1S/C14H16ClN5O2/c1-8-17-11-4-6-20(5-3-9(11)13(21)19(8)2)14(22)12-10(15)7-16-18-12/h7H,3-6H2,1-2H3,(H,16,18)
InChIKeyIXLZIFMAEVULGT-UHFFFAOYSA-N
XLogP0.71
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50948555) is 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)c1[nH]ncc1Cl)CC2.
What is the InChIKey of 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is IXLZIFMAEVULGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-8-17-11-4-6-20(5-3-9(11)13(21)19(8)2)14(22)12-10(15)7-16-18-12/h7H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 321.77 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-1H-pyrazole-5-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50948555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).