methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate

C21H23N5O3 — CID 155958342

IUPACmethyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)[nH]n1
InChIInChI=1S/C21H23N5O3/c1-14-17(13-22-26(14)16-6-4-3-5-7-16)20(27)25-10-8-15(9-11-25)18-12-19(24-23-18)21(28)29-2/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,24)
InChIKeyTVTAMAOEMQDKAP-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.71
Rot. Bonds4

About methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate

methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate (PubChem CID 155958342) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate
PubChem CID155958342
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namemethyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)[nH]n1
InChIInChI=1S/C21H23N5O3/c1-14-17(13-22-26(14)16-6-4-3-5-7-16)20(27)25-10-8-15(9-11-25)18-12-19(24-23-18)21(28)29-2/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,24)
InChIKeyTVTAMAOEMQDKAP-UHFFFAOYSA-N
XLogP2.71
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(5-methyl-1-phenylpyrazol-4-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749277
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540357
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
CID 2810787
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755
[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3677458
(5-methyl-1-phenylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995115
4-cyclopentyl-2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114820
(5-methyl-1-phenylpyrazol-4-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823015
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate (CID 155958342) is methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate is COC(=O)c1cc(C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)[nH]n1.
What is the InChIKey of methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is TVTAMAOEMQDKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-17(13-22-26(14)16-6-4-3-5-7-16)20(27)25-10-8-15(9-11-25)18-12-19(24-23-18)21(28)29-2/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,24).
What are the key properties of methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate?
methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 155958342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).