1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide

C14H17ClN4O2 — CID 64782545

IUPAC1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide
SMILESCOCCNCc1c(Cl)cccc1-n1cc(C(N)=O)cn1
InChIInChI=1S/C14H17ClN4O2/c1-21-6-5-17-8-11-12(15)3-2-4-13(11)19-9-10(7-18-19)14(16)20/h2-4,7,9,17H,5-6,8H2,1H3,(H2,16,20)
InChIKeyOXMQIYBBNSGCBS-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.36
Rot. Bonds7

About 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide

1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 64782545) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide
PubChem CID64782545
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide
SMILESCOCCNCc1c(Cl)cccc1-n1cc(C(N)=O)cn1
InChIInChI=1S/C14H17ClN4O2/c1-21-6-5-17-8-11-12(15)3-2-4-13(11)19-9-10(7-18-19)14(16)20/h2-4,7,9,17H,5-6,8H2,1H3,(H2,16,20)
InChIKeyOXMQIYBBNSGCBS-UHFFFAOYSA-N
XLogP1.36
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide (CID 64782545) is 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide is COCCNCc1c(Cl)cccc1-n1cc(C(N)=O)cn1.
What is the InChIKey of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is OXMQIYBBNSGCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-21-6-5-17-8-11-12(15)3-2-4-13(11)19-9-10(7-18-19)14(16)20/h2-4,7,9,17H,5-6,8H2,1H3,(H2,16,20).
What are the key properties of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide?
1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 64782545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).