N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide

C25H34N4O4 — CID 42433571

IUPACN-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCOc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCO3)CC2)N(C)C(=O)c2ccn(C)n2)c1
InChIInChI=1S/C25H34N4O4/c1-27-12-11-21(26-27)24(30)28(2)22(17-18-6-4-7-20(16-18)32-3)19-9-13-29(14-10-19)25(31)23-8-5-15-33-23/h4,6-7,11-12,16,19,22-23H,5,8-10,13-15,17H2,1-3H3/t22-,23+/m1/s1
InChIKeyMPJJLULZSOFLCS-PKTZIBPZSA-N
MW454.57 g/mol
LogP2.53
Rot. Bonds7

About N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide

N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 42433571) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID42433571
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC NameN-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCOc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCO3)CC2)N(C)C(=O)c2ccn(C)n2)c1
InChIInChI=1S/C25H34N4O4/c1-27-12-11-21(26-27)24(30)28(2)22(17-18-6-4-7-20(16-18)32-3)19-9-13-29(14-10-19)25(31)23-8-5-15-33-23/h4,6-7,11-12,16,19,22-23H,5,8-10,13-15,17H2,1-3H3/t22-,23+/m1/s1
InChIKeyMPJJLULZSOFLCS-PKTZIBPZSA-N
XLogP2.53
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190136
N-[(1S)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42273380
N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42273385
N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190022
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 25365472
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42448955
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
CID 42319511
N-methyl-N-[(1R)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]-2-phenylethyl]-2-pyrazol-1-ylacetamide
CID 42238452
N-[2-(3-methoxyphenyl)-1-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 118757312
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N,1-dimethyl-N-[(1S)-2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]pyrazole-3-carboxamide
CID 42482388

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide (CID 42433571) is N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide is COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCO3)CC2)N(C)C(=O)c2ccn(C)n2)c1.
What is the InChIKey of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is MPJJLULZSOFLCS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-27-12-11-21(26-27)24(30)28(2)22(17-18-6-4-7-20(16-18)32-3)19-9-13-29(14-10-19)25(31)23-8-5-15-33-23/h4,6-7,11-12,16,19,22-23H,5,8-10,13-15,17H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide?
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 42433571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).