1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide

C22H22ClN5O3 — CID 146636810

IUPAC1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)n1
InChIInChI=1S/C22H22ClN5O3/c23-17-4-6-18(7-5-17)31-19-3-1-2-16(14-19)15-26-10-12-27(13-11-26)22(30)28-9-8-20(25-28)21(24)29/h1-9,14H,10-13,15H2,(H2,24,29)
InChIKeyBJQGVGFAECLBDC-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide

1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 146636810) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
PubChem CID146636810
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)n1
InChIInChI=1S/C22H22ClN5O3/c23-17-4-6-18(7-5-17)31-19-3-1-2-16(14-19)15-26-10-12-27(13-11-26)22(30)28-9-8-20(25-28)21(24)29/h1-9,14H,10-13,15H2,(H2,24,29)
InChIKeyBJQGVGFAECLBDC-UHFFFAOYSA-N
XLogP3.21
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076
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]piperazin-1-yl]-2-phenylethanone
CID 59140034
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
CID 155558286
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 2838087
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 46234314
1-[(2R)-4-[[3-(4-fluorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384372

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide (CID 146636810) is 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide is NC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)n1.
What is the InChIKey of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The InChIKey is BJQGVGFAECLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-17-4-6-18(7-5-17)31-19-3-1-2-16(14-19)15-26-10-12-27(13-11-26)22(30)28-9-8-20(25-28)21(24)29/h1-9,14H,10-13,15H2,(H2,24,29).
What are the key properties of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146636810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).