1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide

C22H29ClN4O3 — CID 91957557

IUPAC1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
SMILESO=C(NCC1(CN2CCCC2)CCOCC1)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C22H29ClN4O3/c23-18-5-1-2-6-20(18)30-17-27-12-7-19(25-27)21(28)24-15-22(8-13-29-14-9-22)16-26-10-3-4-11-26/h1-2,5-7,12H,3-4,8-11,13-17H2,(H,24,28)
InChIKeyROJXMGJTVQMCLT-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.20
Rot. Bonds8

About 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide

1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide (PubChem CID 91957557) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
PubChem CID91957557
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
SMILESO=C(NCC1(CN2CCCC2)CCOCC1)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C22H29ClN4O3/c23-18-5-1-2-6-20(18)30-17-27-12-7-19(25-27)21(28)24-15-22(8-13-29-14-9-22)16-26-10-3-4-11-26/h1-2,5-7,12H,3-4,8-11,13-17H2,(H,24,28)
InChIKeyROJXMGJTVQMCLT-UHFFFAOYSA-N
XLogP3.20
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

5-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]furan-2-carboxamide
CID 91957682
1-[(2,3-dichlorophenoxy)methyl]-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 19269771
1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19265104
1-[(2-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19294663
1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 4774958
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296849
5-methyl-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 91957981
1-[(2,3-dichlorophenoxy)methyl]-N-phenylpyrazole-3-carboxamide
CID 19269594
1-[(2-chlorophenoxy)methyl]-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 4867001
1-[(2-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)pyrazole-3-carboxamide
CID 17022012
1-[(2-chlorophenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19265151
1-[(2-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19265181

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide (CID 91957557) is 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide is O=C(NCC1(CN2CCCC2)CCOCC1)c1ccn(COc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is ROJXMGJTVQMCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c23-18-5-1-2-6-20(18)30-17-27-12-7-19(25-27)21(28)24-15-22(8-13-29-14-9-22)16-26-10-3-4-11-26/h1-2,5-7,12H,3-4,8-11,13-17H2,(H,24,28).
What are the key properties of 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 432.95 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenoxy)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 91957557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).