5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C23H27N5O3 — CID 159211655

IUPAC5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCOCC(C)n1nc(-c2ccc(CNC(=O)c3ccccc3C)cc2)c(C(N)=O)c1N
InChIInChI=1S/C23H27N5O3/c1-14-6-4-5-7-18(14)23(30)26-12-16-8-10-17(11-9-16)20-19(22(25)29)21(24)28(27-20)15(2)13-31-3/h4-11,15H,12-13,24H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyHJCKJJIFDGKGKK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.68
Rot. Bonds8

About 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 159211655) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID159211655
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCOCC(C)n1nc(-c2ccc(CNC(=O)c3ccccc3C)cc2)c(C(N)=O)c1N
InChIInChI=1S/C23H27N5O3/c1-14-6-4-5-7-18(14)23(30)26-12-16-8-10-17(11-9-16)20-19(22(25)29)21(24)28(27-20)15(2)13-31-3/h4-11,15H,12-13,24H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyHJCKJJIFDGKGKK-UHFFFAOYSA-N
XLogP2.68
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 159211655) is 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is COCC(C)n1nc(-c2ccc(CNC(=O)c3ccccc3C)cc2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is HJCKJJIFDGKGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-6-4-5-7-18(14)23(30)26-12-16-8-10-17(11-9-16)20-19(22(25)29)21(24)28(27-20)15(2)13-31-3/h4-11,15H,12-13,24H2,1-3H3,(H2,25,29)(H,26,30).
What are the key properties of 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159211655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).