(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone

C27H34ClN5O2 — CID 55761507

IUPAC(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)CC1
InChIInChI=1S/C27H34ClN5O2/c1-17-24-21(15-22(18-6-7-18)29-25(24)33(30-17)27(2,3)4)26(34)32-12-10-31(11-13-32)16-19-14-20(28)8-9-23(19)35-5/h8-9,14-15,18H,6-7,10-13,16H2,1-5H3
InChIKeyOCFNOZXFPLQCPF-UHFFFAOYSA-N
MW496.06 g/mol
LogP4.99
Rot. Bonds5

About (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 55761507) has the molecular formula C27H34ClN5O2 and a molecular weight of 496.06 g/mol. Its IUPAC name is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID55761507
Molecular FormulaC27H34ClN5O2
Molecular Weight496.06 g/mol
Exact Mass495.24
IUPAC Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)CC1
InChIInChI=1S/C27H34ClN5O2/c1-17-24-21(15-22(18-6-7-18)29-25(24)33(30-17)27(2,3)4)26(34)32-12-10-31(11-13-32)16-19-14-20(28)8-9-23(19)35-5/h8-9,14-15,18H,6-7,10-13,16H2,1-5H3
InChIKeyOCFNOZXFPLQCPF-UHFFFAOYSA-N
XLogP4.99
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 55761507) is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(Cl)cc1CN1CCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)CC1.
What is the InChIKey of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is OCFNOZXFPLQCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2/c1-17-24-21(15-22(18-6-7-18)29-25(24)33(30-17)27(2,3)4)26(34)32-12-10-31(11-13-32)16-19-14-20(28)8-9-23(19)35-5/h8-9,14-15,18H,6-7,10-13,16H2,1-5H3.
What are the key properties of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 496.06 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55761507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).