1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C25H35N5O4 — CID 159284869

IUPAC1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c(N2CCC(C(C)(C)O)CC2)c1
InChIInChI=1S/C25H35N5O4/c1-18-4-5-19(22(16-18)28-9-6-20(7-10-28)25(2,3)34)17-27-12-14-29(15-13-27)24(33)30-11-8-21(26-30)23(31)32/h4-5,8,11,16,20,34H,6-7,9-10,12-15,17H2,1-3H3,(H,31,32)
InChIKeyKZJQANBMSSMQHV-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 159284869) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID159284869
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c(N2CCC(C(C)(C)O)CC2)c1
InChIInChI=1S/C25H35N5O4/c1-18-4-5-19(22(16-18)28-9-6-20(7-10-28)25(2,3)34)17-27-12-14-29(15-13-27)24(33)30-11-8-21(26-30)23(31)32/h4-5,8,11,16,20,34H,6-7,9-10,12-15,17H2,1-3H3,(H,31,32)
InChIKeyKZJQANBMSSMQHV-UHFFFAOYSA-N
XLogP2.66
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 161243664
1-[1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 160842378
2-[4-[2-[[4-(3-acetamidopyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-methylphenyl]piperazin-1-yl]acetic acid
CID 161482700
[4-[[2-(4-cyclopropylpiperazin-1-yl)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158518240
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
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
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
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
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
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
(3-tert-butylpyrazol-1-yl)-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 161145690
1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 145315697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 159284869) is 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c(N2CCC(C(C)(C)O)CC2)c1.
What is the InChIKey of 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is KZJQANBMSSMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-18-4-5-19(22(16-18)28-9-6-20(7-10-28)25(2,3)34)17-27-12-14-29(15-13-27)24(33)30-11-8-21(26-30)23(31)32/h4-5,8,11,16,20,34H,6-7,9-10,12-15,17H2,1-3H3,(H,31,32).
What are the key properties of 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 469.59 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 159284869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).