azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol

C22H28I2N10O2 — CID 165003966

IUPACazidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
SMILESC#CC(O)c1cn(C)nc1I.Cn1cc(C(O)c2cn(CC3CC3)nn2)c(I)n1.[N-]=[N+]=NCC1CC1
InChIInChI=1S/C11H14IN5O.C7H7IN2O.C4H7N3/c1-16-5-8(11(12)14-16)10(18)9-6-17(15-13-9)4-7-2-3-7;1-3-6(11)5-4-10(2)9-7(5)8;5-7-6-3-4-1-2-4/h5-7,10,18H,2-4H2,1H3;1,4,6,11H,2H3;4H,1-3H2
InChIKeyIRJQLNVXVRNOOT-UHFFFAOYSA-N
MW718.34 g/mol
LogP3.51
Rot. Bonds7

About azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol

azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol (PubChem CID 165003966) has the molecular formula C22H28I2N10O2 and a molecular weight of 718.34 g/mol. Its IUPAC name is azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Nameazidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
PubChem CID165003966
Molecular FormulaC22H28I2N10O2
Molecular Weight718.34 g/mol
Exact Mass718.05
IUPAC Nameazidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
SMILESC#CC(O)c1cn(C)nc1I.Cn1cc(C(O)c2cn(CC3CC3)nn2)c(I)n1.[N-]=[N+]=NCC1CC1
InChIInChI=1S/C11H14IN5O.C7H7IN2O.C4H7N3/c1-16-5-8(11(12)14-16)10(18)9-6-17(15-13-9)4-7-2-3-7;1-3-6(11)5-4-10(2)9-7(5)8;5-7-6-3-4-1-2-4/h5-7,10,18H,2-4H2,1H3;1,4,6,11H,2H3;4H,1-3H2
InChIKeyIRJQLNVXVRNOOT-UHFFFAOYSA-N
XLogP3.51
TPSA155.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1-Ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719305
[1-(Cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719579
1-Ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165028657
Azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 165037845
[1-(Cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
CID 166560080

Frequently Asked Questions

What is the IUPAC name of azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
The IUPAC name of azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol (CID 165003966) is azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol.
What is the SMILES notation for azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
The canonical SMILES for azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol is C#CC(O)c1cn(C)nc1I.Cn1cc(C(O)c2cn(CC3CC3)nn2)c(I)n1.[N-]=[N+]=NCC1CC1.
What is the InChIKey of azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
The InChIKey is IRJQLNVXVRNOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5O.C7H7IN2O.C4H7N3/c1-16-5-8(11(12)14-16)10(18)9-6-17(15-13-9)4-7-2-3-7;1-3-6(11)5-4-10(2)9-7(5)8;5-7-6-3-4-1-2-4/h5-7,10,18H,2-4H2,1H3;1,4,6,11H,2H3;4H,1-3H2.
What are the key properties of azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol has a molecular weight of 718.34 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol is sourced from PubChem (CID 165003966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).