5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide

C20H20F2N4O3 — CID 162618413

IUPAC5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(COCc2ccccc2)nn(Cc2ccc(OC(F)F)cc2)c1N
InChIInChI=1S/C20H20F2N4O3/c21-20(22)29-15-8-6-13(7-9-15)10-26-18(23)17(19(24)27)16(25-26)12-28-11-14-4-2-1-3-5-14/h1-9,20H,10-12,23H2,(H2,24,27)
InChIKeyRMRSOTLZEXCCMP-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.93
Rot. Bonds9

About 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide

5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (PubChem CID 162618413) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
PubChem CID162618413
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(COCc2ccccc2)nn(Cc2ccc(OC(F)F)cc2)c1N
InChIInChI=1S/C20H20F2N4O3/c21-20(22)29-15-8-6-13(7-9-15)10-26-18(23)17(19(24)27)16(25-26)12-28-11-14-4-2-1-3-5-14/h1-9,20H,10-12,23H2,(H2,24,27)
InChIKeyRMRSOTLZEXCCMP-UHFFFAOYSA-N
XLogP2.93
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (CID 162618413) is 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is NC(=O)c1c(COCc2ccccc2)nn(Cc2ccc(OC(F)F)cc2)c1N.
What is the InChIKey of 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The InChIKey is RMRSOTLZEXCCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c21-20(22)29-15-8-6-13(7-9-15)10-26-18(23)17(19(24)27)16(25-26)12-28-11-14-4-2-1-3-5-14/h1-9,20H,10-12,23H2,(H2,24,27).
What are the key properties of 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[4-(difluoromethoxy)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 162618413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).