5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one

C18H16ClN5O2 — CID 126750701

IUPAC5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C18H16ClN5O2/c1-11-14(8-21-24(11)18-20-9-15(19)16(25)22-18)17(26)23-7-6-12-4-2-3-5-13(12)10-23/h2-5,8-9H,6-7,10H2,1H3,(H,20,22,25)
InChIKeyMKZKCVLOUKVQPO-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.12
Rot. Bonds2

About 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one

5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 126750701) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID126750701
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C18H16ClN5O2/c1-11-14(8-21-24(11)18-20-9-15(19)16(25)22-18)17(26)23-7-6-12-4-2-3-5-13(12)10-23/h2-5,8-9H,6-7,10H2,1H3,(H,20,22,25)
InChIKeyMKZKCVLOUKVQPO-UHFFFAOYSA-N
XLogP2.12
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one (CID 126750701) is 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one is Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1ncc(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is MKZKCVLOUKVQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-11-14(8-21-24(11)18-20-9-15(19)16(25)22-18)17(26)23-7-6-12-4-2-3-5-13(12)10-23/h2-5,8-9H,6-7,10H2,1H3,(H,20,22,25).
What are the key properties of 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 369.81 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 126750701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).