3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

C19H16ClN5O2 — CID 55753209

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1Cn1c(=O)c(C#N)cn(C2CC2)c1=O
InChIInChI=1S/C19H16ClN5O2/c1-12-16(17(20)25(22-12)15-5-3-2-4-6-15)11-24-18(26)13(9-21)10-23(19(24)27)14-7-8-14/h2-6,10,14H,7-8,11H2,1H3
InChIKeyIJBVOQHAPWOWHM-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.41
Rot. Bonds4

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 55753209) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID55753209
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1Cn1c(=O)c(C#N)cn(C2CC2)c1=O
InChIInChI=1S/C19H16ClN5O2/c1-12-16(17(20)25(22-12)15-5-3-2-4-6-15)11-24-18(26)13(9-21)10-23(19(24)27)14-7-8-14/h2-6,10,14H,7-8,11H2,1H3
InChIKeyIJBVOQHAPWOWHM-UHFFFAOYSA-N
XLogP2.41
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55410754
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870595
4-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 25106995
1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 38778726
[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353
6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862048
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole
CID 78881099
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 17468155
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-4-prop-1-en-2-ylpiperidine
CID 142170476
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
CID 2795287

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (CID 55753209) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is Cc1nn(-c2ccccc2)c(Cl)c1Cn1c(=O)c(C#N)cn(C2CC2)c1=O.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is IJBVOQHAPWOWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-12-16(17(20)25(22-12)15-5-3-2-4-6-15)11-24-18(26)13(9-21)10-23(19(24)27)14-7-8-14/h2-6,10,14H,7-8,11H2,1H3.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 381.82 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 55753209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).