4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine

C16H18ClN5 — CID 155735047

IUPAC4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine
SMILES[H]/N=C/c1cc(Cl)c(NCC=C)cc1Nc1cnn(C2CC2)c1
InChIInChI=1S/C16H18ClN5/c1-2-5-19-16-7-15(11(8-18)6-14(16)17)21-12-9-20-22(10-12)13-3-4-13/h2,6-10,13,18-19,21H,1,3-5H2/b18-8+
InChIKeyOOTJUBWPMFXTTE-QGMBQPNBSA-N
MW315.81 g/mol
LogP4.21
Rot. Bonds7

About 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine

4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine (PubChem CID 155735047) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine
PubChem CID155735047
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine
SMILES[H]/N=C/c1cc(Cl)c(NCC=C)cc1Nc1cnn(C2CC2)c1
InChIInChI=1S/C16H18ClN5/c1-2-5-19-16-7-15(11(8-18)6-14(16)17)21-12-9-20-22(10-12)13-3-4-13/h2,6-10,13,18-19,21H,1,3-5H2/b18-8+
InChIKeyOOTJUBWPMFXTTE-QGMBQPNBSA-N
XLogP4.21
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(5-bromo-2-methanimidoylphenyl)-1-cyclopropylpyrazol-4-amine
CID 164586611
N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine
CID 155735040
N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine
CID 155735071
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
5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586613
2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 164587103
4,6-diamino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidine-5-carboximidoyl chloride
CID 147357074
(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163280804
5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 175982786
N-(2-chloro-4,5-difluorophenyl)-1-cyclobutylpyrazole-4-sulfonamide
CID 154796033
5-chloro-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 172824528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine?
The IUPAC name of 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine (CID 155735047) is 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine?
The canonical SMILES for 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine is [H]/N=C/c1cc(Cl)c(NCC=C)cc1Nc1cnn(C2CC2)c1.
What is the InChIKey of 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine?
The InChIKey is OOTJUBWPMFXTTE-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-2-5-19-16-7-15(11(8-18)6-14(16)17)21-12-9-20-22(10-12)13-3-4-13/h2,6-10,13,18-19,21H,1,3-5H2/b18-8+.
What are the key properties of 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine?
4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine has a molecular weight of 315.81 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(1-cyclopropylpyrazol-4-yl)-6-methanimidoyl-3-N-prop-2-enylbenzene-1,3-diamine is sourced from PubChem (CID 155735047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).