3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline

C22H22ClN5O — CID 22109194

IUPAC3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline
SMILESCOc1ccc(N2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)cc1
InChIInChI=1S/C22H22ClN5O/c1-15-20(23)22-24-21(18-5-3-4-6-19(18)28(22)25-15)27-13-11-26(12-14-27)16-7-9-17(29-2)10-8-16/h3-10H,11-14H2,1-2H3
InChIKeyUZWVOJYSPQBQDQ-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.18
Rot. Bonds3

About 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline

3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline (PubChem CID 22109194) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline
PubChem CID22109194
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline
SMILESCOc1ccc(N2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)cc1
InChIInChI=1S/C22H22ClN5O/c1-15-20(23)22-24-21(18-5-3-4-6-19(18)28(22)25-15)27-13-11-26(12-14-27)16-7-9-17(29-2)10-8-16/h3-10H,11-14H2,1-2H3
InChIKeyUZWVOJYSPQBQDQ-UHFFFAOYSA-N
XLogP4.18
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline?
The IUPAC name of 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline (CID 22109194) is 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline?
The canonical SMILES for 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline is COc1ccc(N2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)cc1.
What is the InChIKey of 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline?
The InChIKey is UZWVOJYSPQBQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-15-20(23)22-24-21(18-5-3-4-6-19(18)28(22)25-15)27-13-11-26(12-14-27)16-7-9-17(29-2)10-8-16/h3-10H,11-14H2,1-2H3.
What are the key properties of 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline?
3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline has a molecular weight of 407.91 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 22109194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).