N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

C28H36ClN3O5 — CID 122598595

IUPACN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCCOc1c(Cl)cc(CN(Cc2ccc(OC)cc2OC)C(=O)c2cc(C(C)C)nn2C)cc1OC
InChIInChI=1S/C28H36ClN3O5/c1-8-11-37-27-22(29)12-19(13-26(27)36-7)16-32(17-20-9-10-21(34-5)14-25(20)35-6)28(33)24-15-23(18(2)3)30-31(24)4/h9-10,12-15,18H,8,11,16-17H2,1-7H3
InChIKeyWQQSTSZXGFZEPP-UHFFFAOYSA-N
MW530.07 g/mol
LogP5.85
Rot. Bonds12

About N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 122598595) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID122598595
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCCOc1c(Cl)cc(CN(Cc2ccc(OC)cc2OC)C(=O)c2cc(C(C)C)nn2C)cc1OC
InChIInChI=1S/C28H36ClN3O5/c1-8-11-37-27-22(29)12-19(13-26(27)36-7)16-32(17-20-9-10-21(34-5)14-25(20)35-6)28(33)24-15-23(18(2)3)30-31(24)4/h9-10,12-15,18H,8,11,16-17H2,1-7H3
InChIKeyWQQSTSZXGFZEPP-UHFFFAOYSA-N
XLogP5.85
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (CID 122598595) is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is CCCOc1c(Cl)cc(CN(Cc2ccc(OC)cc2OC)C(=O)c2cc(C(C)C)nn2C)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is WQQSTSZXGFZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-8-11-37-27-22(29)12-19(13-26(27)36-7)16-32(17-20-9-10-21(34-5)14-25(20)35-6)28(33)24-15-23(18(2)3)30-31(24)4/h9-10,12-15,18H,8,11,16-17H2,1-7H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 122598595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).