N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide

C19H13ClN4O3 — CID 127029303

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
SMILESCc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C19H13ClN4O3/c1-10-9-21-23-16(10)17(25)22-11-6-7-15(14(20)8-11)24-18(26)12-4-2-3-5-13(12)19(24)27/h2-9H,1H3,(H,21,23)(H,22,25)
InChIKeyPYUZAEWTMMSBQU-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.42
Rot. Bonds3

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 127029303) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
PubChem CID127029303
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
SMILESCc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C19H13ClN4O3/c1-10-9-21-23-16(10)17(25)22-11-6-7-15(14(20)8-11)24-18(26)12-4-2-3-5-13(12)19(24)27/h2-9H,1H3,(H,21,23)(H,22,25)
InChIKeyPYUZAEWTMMSBQU-UHFFFAOYSA-N
XLogP3.42
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide (CID 127029303) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide is Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is PYUZAEWTMMSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c1-10-9-21-23-16(10)17(25)22-11-6-7-15(14(20)8-11)24-18(26)12-4-2-3-5-13(12)19(24)27/h2-9H,1H3,(H,21,23)(H,22,25).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 380.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127029303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).