N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide

C22H23ClN8O — CID 71622191

IUPACN-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN(C)C)ccc3Cl)n2)c(C)cn1
InChIInChI=1S/C22H23ClN8O/c1-13-9-24-20(27-14(2)32)8-19(13)31-11-17(22-25-12-26-28-22)21(29-31)16-7-15(10-30(3)4)5-6-18(16)23/h5-9,11-12H,10H2,1-4H3,(H,24,27,32)(H,25,26,28)
InChIKeyKYLFQAZLKSRMPT-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.70
Rot. Bonds6

About N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide

N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide (PubChem CID 71622191) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide
PubChem CID71622191
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC NameN-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN(C)C)ccc3Cl)n2)c(C)cn1
InChIInChI=1S/C22H23ClN8O/c1-13-9-24-20(27-14(2)32)8-19(13)31-11-17(22-25-12-26-28-22)21(29-31)16-7-15(10-30(3)4)5-6-18(16)23/h5-9,11-12H,10H2,1-4H3,(H,24,27,32)(H,25,26,28)
InChIKeyKYLFQAZLKSRMPT-UHFFFAOYSA-N
XLogP3.70
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide (CID 71622191) is N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide is CC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN(C)C)ccc3Cl)n2)c(C)cn1.
What is the InChIKey of N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide?
The InChIKey is KYLFQAZLKSRMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-13-9-24-20(27-14(2)32)8-19(13)31-11-17(22-25-12-26-28-22)21(29-31)16-7-15(10-30(3)4)5-6-18(16)23/h5-9,11-12H,10H2,1-4H3,(H,24,27,32)(H,25,26,28).
What are the key properties of N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide?
N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide has a molecular weight of 450.93 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 71622191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).