N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

C21H27N5O2 — CID 45224826

IUPACN-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(C(C)N(C)C(=O)c2cc(Cn3ccnc3C(C)C)[nH]n2)c1
InChIInChI=1S/C21H27N5O2/c1-14(2)20-22-9-10-26(20)13-17-12-19(24-23-17)21(27)25(4)15(3)16-7-6-8-18(11-16)28-5/h6-12,14-15H,13H2,1-5H3,(H,23,24)
InChIKeyJQFPBUQMEVRRRS-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.62
Rot. Bonds7

About N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 45224826) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID45224826
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(C(C)N(C)C(=O)c2cc(Cn3ccnc3C(C)C)[nH]n2)c1
InChIInChI=1S/C21H27N5O2/c1-14(2)20-22-9-10-26(20)13-17-12-19(24-23-17)21(27)25(4)15(3)16-7-6-8-18(11-16)28-5/h6-12,14-15H,13H2,1-5H3,(H,23,24)
InChIKeyJQFPBUQMEVRRRS-UHFFFAOYSA-N
XLogP3.62
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide (CID 45224826) is N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide is COc1cccc(C(C)N(C)C(=O)c2cc(Cn3ccnc3C(C)C)[nH]n2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is JQFPBUQMEVRRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14(2)20-22-9-10-26(20)13-17-12-19(24-23-17)21(27)25(4)15(3)16-7-6-8-18(11-16)28-5/h6-12,14-15H,13H2,1-5H3,(H,23,24).
What are the key properties of N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide?
N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 45224826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).