5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide

C20H25N7O2 — CID 52942431

IUPAC5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide
SMILESCCCCn1ncc(C(=O)Nc2cc(C(=O)Nc3ccnn3C)ccc2C)c1N
InChIInChI=1S/C20H25N7O2/c1-4-5-10-27-18(21)15(12-23-27)20(29)24-16-11-14(7-6-13(16)2)19(28)25-17-8-9-22-26(17)3/h6-9,11-12H,4-5,10,21H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyLDJYHIVCWCAMMT-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.81
Rot. Bonds7

About 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide

5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide (PubChem CID 52942431) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide
PubChem CID52942431
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide
SMILESCCCCn1ncc(C(=O)Nc2cc(C(=O)Nc3ccnn3C)ccc2C)c1N
InChIInChI=1S/C20H25N7O2/c1-4-5-10-27-18(21)15(12-23-27)20(29)24-16-11-14(7-6-13(16)2)19(28)25-17-8-9-22-26(17)3/h6-9,11-12H,4-5,10,21H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyLDJYHIVCWCAMMT-UHFFFAOYSA-N
XLogP2.81
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide (CID 52942431) is 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide is CCCCn1ncc(C(=O)Nc2cc(C(=O)Nc3ccnn3C)ccc2C)c1N.
What is the InChIKey of 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is LDJYHIVCWCAMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-4-5-10-27-18(21)15(12-23-27)20(29)24-16-11-14(7-6-13(16)2)19(28)25-17-8-9-22-26(17)3/h6-9,11-12H,4-5,10,21H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butyl-N-[2-methyl-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 52942431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).