N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide

C21H29N3O2 — CID 72703408

IUPACN-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide
SMILESCCn1nc(COc2ccccc2)cc1C(=O)N(C)C1CCCCCC1
InChIInChI=1S/C21H29N3O2/c1-3-24-20(21(25)23(2)18-11-7-4-5-8-12-18)15-17(22-24)16-26-19-13-9-6-10-14-19/h6,9-10,13-15,18H,3-5,7-8,11-12,16H2,1-2H3
InChIKeyLOTMJCQLCUMPFH-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.28
Rot. Bonds6

About N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide

N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide (PubChem CID 72703408) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide
PubChem CID72703408
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide
SMILESCCn1nc(COc2ccccc2)cc1C(=O)N(C)C1CCCCCC1
InChIInChI=1S/C21H29N3O2/c1-3-24-20(21(25)23(2)18-11-7-4-5-8-12-18)15-17(22-24)16-26-19-13-9-6-10-14-19/h6,9-10,13-15,18H,3-5,7-8,11-12,16H2,1-2H3
InChIKeyLOTMJCQLCUMPFH-UHFFFAOYSA-N
XLogP4.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide?
The IUPAC name of N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide (CID 72703408) is N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide is CCn1nc(COc2ccccc2)cc1C(=O)N(C)C1CCCCCC1.
What is the InChIKey of N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide?
The InChIKey is LOTMJCQLCUMPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-24-20(21(25)23(2)18-11-7-4-5-8-12-18)15-17(22-24)16-26-19-13-9-6-10-14-19/h6,9-10,13-15,18H,3-5,7-8,11-12,16H2,1-2H3.
What are the key properties of N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide?
N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-ethyl-N-methyl-3-(phenoxymethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 72703408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).