N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol

C18H24ClN5O — CID 155735057

IUPACN-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol
SMILESCO.[H]/N=C/c1cc(Cl)c(N2CCCC2)cc1Nc1cnn(C2CC2)c1
InChIInChI=1S/C17H20ClN5.CH4O/c18-15-7-12(9-19)16(8-17(15)22-5-1-2-6-22)21-13-10-20-23(11-13)14-3-4-14;1-2/h7-11,14,19,21H,1-6H2;2H,1H3/b19-9+;
InChIKeyJBAKTHYVZJIYFI-MYHMWQFYSA-N
MW361.88 g/mol
LogP3.82
Rot. Bonds5

About N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol

N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol (PubChem CID 155735057) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol.

Molecular Properties

Compound NameN-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol
PubChem CID155735057
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC NameN-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol
SMILESCO.[H]/N=C/c1cc(Cl)c(N2CCCC2)cc1Nc1cnn(C2CC2)c1
InChIInChI=1S/C17H20ClN5.CH4O/c18-15-7-12(9-19)16(8-17(15)22-5-1-2-6-22)21-13-10-20-23(11-13)14-3-4-14;1-2/h7-11,14,19,21H,1-6H2;2H,1H3/b19-9+;
InChIKeyJBAKTHYVZJIYFI-MYHMWQFYSA-N
XLogP3.82
TPSA77.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol?
The IUPAC name of N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol (CID 155735057) is N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol.
What is the SMILES notation for N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol?
The canonical SMILES for N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol is CO.[H]/N=C/c1cc(Cl)c(N2CCCC2)cc1Nc1cnn(C2CC2)c1.
What is the InChIKey of N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol?
The InChIKey is JBAKTHYVZJIYFI-MYHMWQFYSA-N. The full InChI is InChI=1S/C17H20ClN5.CH4O/c18-15-7-12(9-19)16(8-17(15)22-5-1-2-6-22)21-13-10-20-23(11-13)14-3-4-14;1-2/h7-11,14,19,21H,1-6H2;2H,1H3/b19-9+;.
What are the key properties of N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol?
N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol has a molecular weight of 361.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol is sourced from PubChem (CID 155735057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).