1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide

C16H22N4O — CID 64782312

IUPAC1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-n2ccc(C(N)=O)n2)ccc1CNCC(C)C
InChIInChI=1S/C16H22N4O/c1-11(2)9-18-10-13-4-5-14(8-12(13)3)20-7-6-15(19-20)16(17)21/h4-8,11,18H,9-10H2,1-3H3,(H2,17,21)
InChIKeyRBLUWHPOUGOXQX-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.03
Rot. Bonds6

About 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide

1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide (PubChem CID 64782312) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide
PubChem CID64782312
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-n2ccc(C(N)=O)n2)ccc1CNCC(C)C
InChIInChI=1S/C16H22N4O/c1-11(2)9-18-10-13-4-5-14(8-12(13)3)20-7-6-15(19-20)16(17)21/h4-8,11,18H,9-10H2,1-3H3,(H2,17,21)
InChIKeyRBLUWHPOUGOXQX-UHFFFAOYSA-N
XLogP2.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide (CID 64782312) is 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide is Cc1cc(-n2ccc(C(N)=O)n2)ccc1CNCC(C)C.
What is the InChIKey of 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is RBLUWHPOUGOXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)9-18-10-13-4-5-14(8-12(13)3)20-7-6-15(19-20)16(17)21/h4-8,11,18H,9-10H2,1-3H3,(H2,17,21).
What are the key properties of 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide?
1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 64782312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).