4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid

C19H25N7O3 — CID 154942664

IUPAC4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid
SMILESCCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)O
InChIInChI=1S/C19H25N7O3/c1-3-26-16(10-12(2)24-26)23-18-22-14-11-13(17(20)27)6-7-15(14)25(18)9-5-4-8-21-19(28)29/h6-7,10-11,21H,3-5,8-9H2,1-2H3,(H2,20,27)(H,22,23)(H,28,29)
InChIKeyZNJZXLGFFFCIQN-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.45
Rot. Bonds9

About 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid (PubChem CID 154942664) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid.

Molecular Properties

Compound Name4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid
PubChem CID154942664
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid
SMILESCCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)O
InChIInChI=1S/C19H25N7O3/c1-3-26-16(10-12(2)24-26)23-18-22-14-11-13(17(20)27)6-7-15(14)25(18)9-5-4-8-21-19(28)29/h6-7,10-11,21H,3-5,8-9H2,1-2H3,(H2,20,27)(H,22,23)(H,28,29)
InChIKeyZNJZXLGFFFCIQN-UHFFFAOYSA-N
XLogP2.45
TPSA140.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid?
The IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid (CID 154942664) is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid.
What is the SMILES notation for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid?
The canonical SMILES for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid is CCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)O.
What is the InChIKey of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid?
The InChIKey is ZNJZXLGFFFCIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-3-26-16(10-12(2)24-26)23-18-22-14-11-13(17(20)27)6-7-15(14)25(18)9-5-4-8-21-19(28)29/h6-7,10-11,21H,3-5,8-9H2,1-2H3,(H2,20,27)(H,22,23)(H,28,29).
What are the key properties of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid?
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid has a molecular weight of 399.46 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid is sourced from PubChem (CID 154942664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).