1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C23H31N5O3 — CID 161243664

IUPAC1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c(N2CCCC[C@H]2C)c1
InChIInChI=1S/C23H31N5O3/c1-17-6-7-19(21(15-17)27-9-4-3-5-18(27)2)16-25-11-13-26(14-12-25)23(31)28-10-8-20(24-28)22(29)30/h6-8,10,15,18H,3-5,9,11-14,16H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyVAIPLAHCHNPFHW-GOSISDBHSA-N
MW425.53 g/mol
LogP3.05
Rot. Bonds4

About 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 161243664) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID161243664
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c(N2CCCC[C@H]2C)c1
InChIInChI=1S/C23H31N5O3/c1-17-6-7-19(21(15-17)27-9-4-3-5-18(27)2)16-25-11-13-26(14-12-25)23(31)28-10-8-20(24-28)22(29)30/h6-8,10,15,18H,3-5,9,11-14,16H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyVAIPLAHCHNPFHW-GOSISDBHSA-N
XLogP3.05
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 159284869
1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163830951
1-[1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 160842378
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
1-[(2S)-2-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 146636792
1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 158661812
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
2-[4-[2-[[4-(3-acetamidopyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-methylphenyl]piperazin-1-yl]acetic acid
CID 161482700
acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 158524917
[4-[[2-(4-cyclopropylpiperazin-1-yl)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158518240
1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 158045086
1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane
CID 142482875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 161243664) is 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c(N2CCCC[C@H]2C)c1.
What is the InChIKey of 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is VAIPLAHCHNPFHW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17-6-7-19(21(15-17)27-9-4-3-5-18(27)2)16-25-11-13-26(14-12-25)23(31)28-10-8-20(24-28)22(29)30/h6-8,10,15,18H,3-5,9,11-14,16H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 161243664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).