1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid

C19H24N4O4 — CID 138622001

IUPAC1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H24N4O4/c1-22-17(16(10-21-22)18(24)25)11-20-15-8-5-9-23(12-15)19(26)27-13-14-6-3-2-4-7-14/h2-4,6-7,10,15,20H,5,8-9,11-13H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyAGJFOCGMQPNIMG-HNNXBMFYSA-N
MW372.43 g/mol
LogP2.01
Rot. Bonds6

About 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 138622001) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid
PubChem CID138622001
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H24N4O4/c1-22-17(16(10-21-22)18(24)25)11-20-15-8-5-9-23(12-15)19(26)27-13-14-6-3-2-4-7-14/h2-4,6-7,10,15,20H,5,8-9,11-13H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyAGJFOCGMQPNIMG-HNNXBMFYSA-N
XLogP2.01
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid (CID 138622001) is 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is AGJFOCGMQPNIMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-22-17(16(10-21-22)18(24)25)11-20-15-8-5-9-23(12-15)19(26)27-13-14-6-3-2-4-7-14/h2-4,6-7,10,15,20H,5,8-9,11-13H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 138622001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).