1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

C24H20ClN5O2 — CID 160742066

IUPAC1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc(Cl)c1OC1CC1
InChIInChI=1S/C24H20ClN5O2/c1-27-22-16(7-8-19(25)24(22)32-14-4-5-14)23-18(11-29-30(23)2)13-3-6-15-17(9-13)20(10-26)28-12-21(15)31/h3,6-9,11,14H,4-5,10,12,26H2,2H3
InChIKeyMRVIQUWVCSOZQB-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.44
Rot. Bonds5

About 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (PubChem CID 160742066) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
PubChem CID160742066
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc(Cl)c1OC1CC1
InChIInChI=1S/C24H20ClN5O2/c1-27-22-16(7-8-19(25)24(22)32-14-4-5-14)23-18(11-29-30(23)2)13-3-6-15-17(9-13)20(10-26)28-12-21(15)31/h3,6-9,11,14H,4-5,10,12,26H2,2H3
InChIKeyMRVIQUWVCSOZQB-UHFFFAOYSA-N
XLogP4.44
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one with MolForge

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Related Compounds

1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 160980264
1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 159585260
1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 162144609
1-(aminomethyl)-7-[5-(dimethylamino)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 162128775
1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one
CID 159571018
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
CID 161021173
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
1-(aminomethyl)-7-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one
CID 161233532
1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
CID 157217123
4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
CID 176586306
4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655914

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (CID 160742066) is 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc(Cl)c1OC1CC1.
What is the InChIKey of 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The InChIKey is MRVIQUWVCSOZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-27-22-16(7-8-19(25)24(22)32-14-4-5-14)23-18(11-29-30(23)2)13-3-6-15-17(9-13)20(10-26)28-12-21(15)31/h3,6-9,11,14H,4-5,10,12,26H2,2H3.
What are the key properties of 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one has a molecular weight of 445.91 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is sourced from PubChem (CID 160742066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).