4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

C21H21N3O3 — CID 95539403

IUPAC4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCC[C@H](C(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H21N3O3/c25-20(16-8-7-14-4-1-2-5-15(14)10-16)17-6-3-9-24(12-17)13-18-11-22-23-19(18)21(26)27/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2,(H,22,23)(H,26,27)/t17-/m0/s1
InChIKeyWWRJZLDIDRXPRD-KRWDZBQOSA-N
MW363.42 g/mol
LogP3.36
Rot. Bonds5

About 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 95539403) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID95539403
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCC[C@H](C(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H21N3O3/c25-20(16-8-7-14-4-1-2-5-15(14)10-16)17-6-3-9-24(12-17)13-18-11-22-23-19(18)21(26)27/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2,(H,22,23)(H,26,27)/t17-/m0/s1
InChIKeyWWRJZLDIDRXPRD-KRWDZBQOSA-N
XLogP3.36
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 42096737
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
ethyl 4-[[(3S)-3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 25286557
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 77091978
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
(3,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45203336
(3,4-dimethoxyphenyl)-[1-(quinolin-8-ylmethyl)piperidin-3-yl]methanone
CID 45238376
4-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanamide
CID 45220396
4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95220798
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 95539403) is 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCC[C@H](C(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WWRJZLDIDRXPRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20(16-8-7-14-4-1-2-5-15(14)10-16)17-6-3-9-24(12-17)13-18-11-22-23-19(18)21(26)27/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2,(H,22,23)(H,26,27)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 95539403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).