N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

C19H24ClN3O — CID 143095035

IUPACN-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCC1=C=CC=C(CNC(=O)c2c(Cl)c(CC)nn2C)C=C1
InChIInChI=1S/C19H24ClN3O/c1-4-6-8-14-9-7-10-15(12-11-14)13-21-19(24)18-17(20)16(5-2)22-23(18)3/h7,10-12H,4-6,8,13H2,1-3H3,(H,21,24)
InChIKeyHMRXSKXPDYMKFG-UHFFFAOYSA-N
MW345.87 g/mol
LogP4.13
Rot. Bonds7

About N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 143095035) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID143095035
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC NameN-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCC1=C=CC=C(CNC(=O)c2c(Cl)c(CC)nn2C)C=C1
InChIInChI=1S/C19H24ClN3O/c1-4-6-8-14-9-7-10-15(12-11-14)13-21-19(24)18-17(20)16(5-2)22-23(18)3/h7,10-12H,4-6,8,13H2,1-3H3,(H,21,24)
InChIKeyHMRXSKXPDYMKFG-UHFFFAOYSA-N
XLogP4.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide (CID 143095035) is N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide is CCCCC1=C=CC=C(CNC(=O)c2c(Cl)c(CC)nn2C)C=C1.
What is the InChIKey of N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is HMRXSKXPDYMKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-4-6-8-14-9-7-10-15(12-11-14)13-21-19(24)18-17(20)16(5-2)22-23(18)3/h7,10-12H,4-6,8,13H2,1-3H3,(H,21,24).
What are the key properties of N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 345.87 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 143095035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).