N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate

C34H45Cl2N9O3 — CID 175759070

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate
SMILESCN1CCC(CCn2nc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.COC(=O)c1cc(Cl)n(CCC2CCNCC2)n1
InChIInChI=1S/C22H27ClN6O.C12H18ClN3O2/c1-28-9-5-15(6-10-28)7-11-29-20(23)13-19(27-29)22(30)26-14-16-2-3-18-17(12-16)4-8-25-21(18)24;1-18-12(17)10-8-11(13)16(15-10)7-4-9-2-5-14-6-3-9/h2-4,8,12-13,15H,5-7,9-11,14H2,1H3,(H2,24,25)(H,26,30);8-9,14H,2-7H2,1H3
InChIKeySNDUZTPOWIXQGN-UHFFFAOYSA-N
MW698.70 g/mol
LogP5.04
Rot. Bonds10

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate (PubChem CID 175759070) has the molecular formula C34H45Cl2N9O3 and a molecular weight of 698.70 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate
PubChem CID175759070
Molecular FormulaC34H45Cl2N9O3
Molecular Weight698.70 g/mol
Exact Mass697.30
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate
SMILESCN1CCC(CCn2nc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.COC(=O)c1cc(Cl)n(CCC2CCNCC2)n1
InChIInChI=1S/C22H27ClN6O.C12H18ClN3O2/c1-28-9-5-15(6-10-28)7-11-29-20(23)13-19(27-29)22(30)26-14-16-2-3-18-17(12-16)4-8-25-21(18)24;1-18-12(17)10-8-11(13)16(15-10)7-4-9-2-5-14-6-3-9/h2-4,8,12-13,15H,5-7,9-11,14H2,1H3,(H2,24,25)(H,26,30);8-9,14H,2-7H2,1H3
InChIKeySNDUZTPOWIXQGN-UHFFFAOYSA-N
XLogP5.04
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.70
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate (CID 175759070) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate is CN1CCC(CCn2nc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.COC(=O)c1cc(Cl)n(CCC2CCNCC2)n1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate?
The InChIKey is SNDUZTPOWIXQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O.C12H18ClN3O2/c1-28-9-5-15(6-10-28)7-11-29-20(23)13-19(27-29)22(30)26-14-16-2-3-18-17(12-16)4-8-25-21(18)24;1-18-12(17)10-8-11(13)16(15-10)7-4-9-2-5-14-6-3-9/h2-4,8,12-13,15H,5-7,9-11,14H2,1H3,(H2,24,25)(H,26,30);8-9,14H,2-7H2,1H3.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate has a molecular weight of 698.70 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methyl 5-chloro-1-(2-piperidin-4-ylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 175759070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).