2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine

C26H21ClN4 — CID 44725464

IUPAC2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2C2NC3=CC=CC4=CC=CC(N2)C43)cc1
InChIInChI=1S/C26H21ClN4/c27-19-14-12-18(13-15-19)25-21(16-31(30-25)20-8-2-1-3-9-20)26-28-22-10-4-6-17-7-5-11-23(29-26)24(17)22/h1-16,22,24,26,28-29H
InChIKeyOWAYLESRBWNJRF-UHFFFAOYSA-N
MW424.94 g/mol
LogP5.32
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine

2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine (PubChem CID 44725464) has the molecular formula C26H21ClN4 and a molecular weight of 424.94 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine
PubChem CID44725464
Molecular FormulaC26H21ClN4
Molecular Weight424.94 g/mol
Exact Mass424.15
IUPAC Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2C2NC3=CC=CC4=CC=CC(N2)C43)cc1
InChIInChI=1S/C26H21ClN4/c27-19-14-12-18(13-15-19)25-21(16-31(30-25)20-8-2-1-3-9-20)26-28-22-10-4-6-17-7-5-11-23(29-26)24(17)22/h1-16,22,24,26,28-29H
InChIKeyOWAYLESRBWNJRF-UHFFFAOYSA-N
XLogP5.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-phenylpyrazol-4-ol
CID 99938046
(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 1234211
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
1-(4-chlorophenyl)-4-methyl-3-phenylpyrazole
CID 683196
2-methoxyethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4285619
CID 67048003
CID 67048003
[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-phenylmethanone
CID 12737865
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 112840561
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 5132127
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
4-(1,3-diphenylpyrazol-4-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 46196862
3-[(4-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 5209788

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine (CID 44725464) is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine is Clc1ccc(-c2nn(-c3ccccc3)cc2C2NC3=CC=CC4=CC=CC(N2)C43)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine?
The InChIKey is OWAYLESRBWNJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4/c27-19-14-12-18(13-15-19)25-21(16-31(30-25)20-8-2-1-3-9-20)26-28-22-10-4-6-17-7-5-11-23(29-26)24(17)22/h1-16,22,24,26,28-29H.
What are the key properties of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine?
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine has a molecular weight of 424.94 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine is sourced from PubChem (CID 44725464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).