N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide

C30H33ClN6O2 — CID 155816333

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
SMILESCCN1CCN(CCC(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(OC)c4)n3)c2)CC1
InChIInChI=1S/C30H33ClN6O2/c1-3-35-15-17-36(18-16-35)14-11-29(38)33-24-5-4-6-25(20-24)37-21-26(22-9-12-32-13-10-22)30(34-37)23-7-8-27(31)28(19-23)39-2/h4-10,12-13,19-21H,3,11,14-18H2,1-2H3,(H,33,38)
InChIKeyKYADEHTYBROPGP-UHFFFAOYSA-N
MW545.09 g/mol
LogP5.23
Rot. Bonds9

About N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide (PubChem CID 155816333) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
PubChem CID155816333
Molecular FormulaC30H33ClN6O2
Molecular Weight545.09 g/mol
Exact Mass544.24
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
SMILESCCN1CCN(CCC(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(OC)c4)n3)c2)CC1
InChIInChI=1S/C30H33ClN6O2/c1-3-35-15-17-36(18-16-35)14-11-29(38)33-24-5-4-6-25(20-24)37-21-26(22-9-12-32-13-10-22)30(34-37)23-7-8-27(31)28(19-23)39-2/h4-10,12-13,19-21H,3,11,14-18H2,1-2H3,(H,33,38)
InChIKeyKYADEHTYBROPGP-UHFFFAOYSA-N
XLogP5.23
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.09
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide (CID 155816333) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide is CCN1CCN(CCC(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(OC)c4)n3)c2)CC1.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide?
The InChIKey is KYADEHTYBROPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-3-35-15-17-36(18-16-35)14-11-29(38)33-24-5-4-6-25(20-24)37-21-26(22-9-12-32-13-10-22)30(34-37)23-7-8-27(31)28(19-23)39-2/h4-10,12-13,19-21H,3,11,14-18H2,1-2H3,(H,33,38).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide has a molecular weight of 545.09 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155816333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).