(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

C20H17ClFN5O2 — CID 53087798

IUPAC(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1
InChIInChI=1S/C20H17ClFN5O2/c21-15-11-14(1-2-16(15)22)19(28)26-7-9-27(10-8-26)20(29)18-12-17(24-25-18)13-3-5-23-6-4-13/h1-6,11-12H,7-10H2,(H,24,25)
InChIKeyCMMALSXZBQSEFI-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.86
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 53087798) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID53087798
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1
InChIInChI=1S/C20H17ClFN5O2/c21-15-11-14(1-2-16(15)22)19(28)26-7-9-27(10-8-26)20(29)18-12-17(24-25-18)13-3-5-23-6-4-13/h1-6,11-12H,7-10H2,(H,24,25)
InChIKeyCMMALSXZBQSEFI-UHFFFAOYSA-N
XLogP2.86
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 22576732
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087727
[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46413180
furan-3-yl-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087781
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
pyridin-2-yl-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087752
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (CID 53087798) is (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is CMMALSXZBQSEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c21-15-11-14(1-2-16(15)22)19(28)26-7-9-27(10-8-26)20(29)18-12-17(24-25-18)13-3-5-23-6-4-13/h1-6,11-12H,7-10H2,(H,24,25).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 413.84 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53087798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).