N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane

C19H23N7O2 — CID 159678727

IUPACN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
SMILESC.[C-]#[N+]c1cnc(Nc2cc(-c3c(OC)cccc3OCCCN)[nH]n2)cn1
InChIInChI=1S/C18H19N7O2.CH4/c1-20-16-10-22-17(11-21-16)23-15-9-12(24-25-15)18-13(26-2)5-3-6-14(18)27-8-4-7-19;/h3,5-6,9-11H,4,7-8,19H2,2H3,(H2,22,23,24,25);1H4
InChIKeyMUYCMXCRBDNCKM-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.53
Rot. Bonds8

About N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane

N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane (PubChem CID 159678727) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane.

Molecular Properties

Compound NameN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
PubChem CID159678727
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC NameN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
SMILESC.[C-]#[N+]c1cnc(Nc2cc(-c3c(OC)cccc3OCCCN)[nH]n2)cn1
InChIInChI=1S/C18H19N7O2.CH4/c1-20-16-10-22-17(11-21-16)23-15-9-12(24-25-15)18-13(26-2)5-3-6-14(18)27-8-4-7-19;/h3,5-6,9-11H,4,7-8,19H2,2H3,(H2,22,23,24,25);1H4
InChIKeyMUYCMXCRBDNCKM-UHFFFAOYSA-N
XLogP3.53
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-ethynylpyrazin-2-amine
CID 89197637
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazin-2-amine
CID 163407442
N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756671
N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756722
5-bromo-N-[5-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
CID 86654389
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride
CID 146187995
hydron;5-[[5-(2-hydroxy-6-methoxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 173055366
(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 177233724
5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756685
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
5-[[5-[2-(3-aminopropoxy)phenyl]-1,2-oxazol-3-yl]amino]pyrazine-2-carbonitrile
CID 175957251

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane?
The IUPAC name of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane (CID 159678727) is N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane.
What is the SMILES notation for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane?
The canonical SMILES for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane is C.[C-]#[N+]c1cnc(Nc2cc(-c3c(OC)cccc3OCCCN)[nH]n2)cn1.
What is the InChIKey of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane?
The InChIKey is MUYCMXCRBDNCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.CH4/c1-20-16-10-22-17(11-21-16)23-15-9-12(24-25-15)18-13(26-2)5-3-6-14(18)27-8-4-7-19;/h3,5-6,9-11H,4,7-8,19H2,2H3,(H2,22,23,24,25);1H4.
What are the key properties of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane?
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane has a molecular weight of 381.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane is sourced from PubChem (CID 159678727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).