N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine

C24H33ClN6O2 — CID 155735040

IUPACN-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine
SMILES[H]/N=C/c1cc(Cl)c(N2CCN(C3(C)COC3)CC2)cc1Nc1cnn(C2CCC(OC)C2)c1
InChIInChI=1S/C24H33ClN6O2/c1-24(15-33-16-24)30-7-5-29(6-8-30)23-11-22(17(12-26)9-21(23)25)28-18-13-27-31(14-18)19-3-4-20(10-19)32-2/h9,11-14,19-20,26,28H,3-8,10,15-16H2,1-2H3/b26-12+
InChIKeyIUYAQELQKQXMLQ-RPPGKUMJSA-N
MW473.02 g/mol
LogP3.93
Rot. Bonds7

About N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine

N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine (PubChem CID 155735040) has the molecular formula C24H33ClN6O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine
PubChem CID155735040
Molecular FormulaC24H33ClN6O2
Molecular Weight473.02 g/mol
Exact Mass472.24
IUPAC NameN-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine
SMILES[H]/N=C/c1cc(Cl)c(N2CCN(C3(C)COC3)CC2)cc1Nc1cnn(C2CCC(OC)C2)c1
InChIInChI=1S/C24H33ClN6O2/c1-24(15-33-16-24)30-7-5-29(6-8-30)23-11-22(17(12-26)9-21(23)25)28-18-13-27-31(14-18)19-3-4-20(10-19)32-2/h9,11-14,19-20,26,28H,3-8,10,15-16H2,1-2H3/b26-12+
InChIKeyIUYAQELQKQXMLQ-RPPGKUMJSA-N
XLogP3.93
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol
CID 155735057
N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 155734980
4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine
CID 155735047
N-(5-bromo-2-methanimidoylphenyl)-1-cyclopropylpyrazol-4-amine
CID 164586611
N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine
CID 155735071
3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
CID 155368983
5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole
CID 164848101
6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
CID 162748164
1-(3-methoxycyclopentyl)pyrazol-4-amine
CID 118365537
methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate
CID 155368979
2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 164587103
[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 155381321

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine?
The IUPAC name of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine (CID 155735040) is N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine.
What is the SMILES notation for N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine?
The canonical SMILES for N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine is [H]/N=C/c1cc(Cl)c(N2CCN(C3(C)COC3)CC2)cc1Nc1cnn(C2CCC(OC)C2)c1.
What is the InChIKey of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine?
The InChIKey is IUYAQELQKQXMLQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H33ClN6O2/c1-24(15-33-16-24)30-7-5-29(6-8-30)23-11-22(17(12-26)9-21(23)25)28-18-13-27-31(14-18)19-3-4-20(10-19)32-2/h9,11-14,19-20,26,28H,3-8,10,15-16H2,1-2H3/b26-12+.
What are the key properties of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine?
N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine has a molecular weight of 473.02 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine is sourced from PubChem (CID 155735040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).