(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone

C13H14ClN3O — CID 114640157

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccnc(C(=O)c2c(Cl)cnn2C(C)C)c1
InChIInChI=1S/C13H14ClN3O/c1-8(2)17-12(10(14)7-16-17)13(18)11-6-9(3)4-5-15-11/h4-8H,1-3H3
InChIKeyLGTITCQYNZPZEY-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.05
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone (PubChem CID 114640157) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone
PubChem CID114640157
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccnc(C(=O)c2c(Cl)cnn2C(C)C)c1
InChIInChI=1S/C13H14ClN3O/c1-8(2)17-12(10(14)7-16-17)13(18)11-6-9(3)4-5-15-11/h4-8H,1-3H3
InChIKeyLGTITCQYNZPZEY-UHFFFAOYSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dimethylphenyl)methanone
CID 115804970
(4-chloro-3-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 115805043
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 105130663
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105130630
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5-methylthiophen-2-yl)methanone
CID 115805047
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130624
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-dimethoxyphenyl)methanone
CID 114638804
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
(2-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114639921
(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640059
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-difluorophenyl)methanone
CID 114639985
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-ethylfuran-3-yl)methanone
CID 114104117

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone (CID 114640157) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone is Cc1ccnc(C(=O)c2c(Cl)cnn2C(C)C)c1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone?
The InChIKey is LGTITCQYNZPZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8(2)17-12(10(14)7-16-17)13(18)11-6-9(3)4-5-15-11/h4-8H,1-3H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone has a molecular weight of 263.73 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 114640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).