1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C20H19ClN6O3 — CID 135384649

IUPAC1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(-c4cncnc4)c3)CC2)n1
InChIInChI=1S/C20H19ClN6O3/c21-17-8-14(7-15(9-17)16-10-22-13-23-11-16)12-25-3-5-26(6-4-25)20(30)27-2-1-18(24-27)19(28)29/h1-2,7-11,13H,3-6,12H2,(H,28,29)
InChIKeyKZEBHYKDPIBJKI-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.48
Rot. Bonds4

About 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384649) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384649
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(-c4cncnc4)c3)CC2)n1
InChIInChI=1S/C20H19ClN6O3/c21-17-8-14(7-15(9-17)16-10-22-13-23-11-16)12-25-3-5-26(6-4-25)20(30)27-2-1-18(24-27)19(28)29/h1-2,7-11,13H,3-6,12H2,(H,28,29)
InChIKeyKZEBHYKDPIBJKI-UHFFFAOYSA-N
XLogP2.48
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 166964775
1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one
CID 163513441
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 135384365
[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 155062115
(4-methylpyrazol-1-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 130187588
(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 145316065
1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 161243664

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384649) is 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(-c4cncnc4)c3)CC2)n1.
What is the InChIKey of 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is KZEBHYKDPIBJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c21-17-8-14(7-15(9-17)16-10-22-13-23-11-16)12-25-3-5-26(6-4-25)20(30)27-2-1-18(24-27)19(28)29/h1-2,7-11,13H,3-6,12H2,(H,28,29).
What are the key properties of 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 426.86 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).