1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one

C22H22ClF2N5O — CID 11442197

IUPAC1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1ccncc1Cl
InChIInChI=1S/C22H22ClF2N5O/c1-15-19(13-27-30(15)21-2-4-26-14-20(21)23)22(31)3-5-28-6-8-29(9-7-28)18-11-16(24)10-17(25)12-18/h2,4,10-14H,3,5-9H2,1H3
InChIKeyLLQORBHIZVDUAA-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.90
Rot. Bonds6

About 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one

1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 11442197) has the molecular formula C22H22ClF2N5O and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID11442197
Molecular FormulaC22H22ClF2N5O
Molecular Weight445.90 g/mol
Exact Mass445.15
IUPAC Name1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1ccncc1Cl
InChIInChI=1S/C22H22ClF2N5O/c1-15-19(13-27-30(15)21-2-4-26-14-20(21)23)22(31)3-5-28-6-8-29(9-7-28)18-11-16(24)10-17(25)12-18/h2,4,10-14H,3,5-9H2,1H3
InChIKeyLLQORBHIZVDUAA-UHFFFAOYSA-N
XLogP3.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one (CID 11442197) is 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one is Cc1c(C(=O)CCN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1ccncc1Cl.
What is the InChIKey of 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is LLQORBHIZVDUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O/c1-15-19(13-27-30(15)21-2-4-26-14-20(21)23)22(31)3-5-28-6-8-29(9-7-28)18-11-16(24)10-17(25)12-18/h2,4,10-14H,3,5-9H2,1H3.
What are the key properties of 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one?
1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 445.90 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-pyridinyl)-5-methylpyrazol-4-yl]-3-[4-(3,5-difluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 11442197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).