5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide

C21H30N4O4 — CID 135318596

IUPAC5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCCOC(CCNC(=O)c1cc(C(=O)NC)nn1[C@@H](C)c1ccccc1)OCC
InChIInChI=1S/C21H30N4O4/c1-5-28-19(29-6-2)12-13-23-21(27)18-14-17(20(26)22-4)24-25(18)15(3)16-10-8-7-9-11-16/h7-11,14-15,19H,5-6,12-13H2,1-4H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyQWQQRPRXDUFPNB-HNNXBMFYSA-N
MW402.50 g/mol
LogP2.37
Rot. Bonds11

About 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide

5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide (PubChem CID 135318596) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
PubChem CID135318596
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCCOC(CCNC(=O)c1cc(C(=O)NC)nn1[C@@H](C)c1ccccc1)OCC
InChIInChI=1S/C21H30N4O4/c1-5-28-19(29-6-2)12-13-23-21(27)18-14-17(20(26)22-4)24-25(18)15(3)16-10-8-7-9-11-16/h7-11,14-15,19H,5-6,12-13H2,1-4H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyQWQQRPRXDUFPNB-HNNXBMFYSA-N
XLogP2.37
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-N-(cyclopropylmethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418016
3-N-methyl-1-[(1S)-1-phenylethyl]-5-N-(2-pyridin-2-ylethyl)pyrazole-3,5-dicarboxamide
CID 142418210
5-N-[(2S)-butan-2-yl]-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 167262141
5-N-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 147499857
5-N-(4-hydroxy-4-methylcyclohexyl)-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 147349873
3-N-methyl-5-N-(1-methylpyrazol-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 153297955
methoxycyclopentane;3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 142418233
1-[1-(3-methoxyphenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylic acid
CID 167262385
3-(methylcarbamoyl)-1-(1-phenylpropyl)pyrazole-5-carboxylic acid
CID 167262660
methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate
CID 146992793
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-(3-methylphenyl)ethyl]pyrazole-3,5-dicarboxamide
CID 147447652
N,5-dimethyl-1-(1-phenylpropyl)pyrazole-3-carboxamide
CID 167263143

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide (CID 135318596) is 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide is CCOC(CCNC(=O)c1cc(C(=O)NC)nn1[C@@H](C)c1ccccc1)OCC.
What is the InChIKey of 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The InChIKey is QWQQRPRXDUFPNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-28-19(29-6-2)12-13-23-21(27)18-14-17(20(26)22-4)24-25(18)15(3)16-10-8-7-9-11-16/h7-11,14-15,19H,5-6,12-13H2,1-4H3,(H,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 135318596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).