5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C19H24ClN7 — CID 169377522

IUPAC5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1nn(-c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)c1Cl
InChIInChI=1S/C19H24ClN7/c1-12-16(20)13(2)27(25-12)15-9-5-4-8-14(15)26-18(22)23-17(21)24-19(26)10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H4,21,22,23,24)
InChIKeyJBYPUXDCVFCKTO-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.25
Rot. Bonds2

About 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377522) has the molecular formula C19H24ClN7 and a molecular weight of 385.90 g/mol. Its IUPAC name is 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377522
Molecular FormulaC19H24ClN7
Molecular Weight385.90 g/mol
Exact Mass385.18
IUPAC Name5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1nn(-c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)c1Cl
InChIInChI=1S/C19H24ClN7/c1-12-16(20)13(2)27(25-12)15-9-5-4-8-14(15)26-18(22)23-17(21)24-19(26)10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H4,21,22,23,24)
InChIKeyJBYPUXDCVFCKTO-UHFFFAOYSA-N
XLogP3.25
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377522) is 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1nn(-c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)c1Cl.
What is the InChIKey of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is JBYPUXDCVFCKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7/c1-12-16(20)13(2)27(25-12)15-9-5-4-8-14(15)26-18(22)23-17(21)24-19(26)10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 385.90 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).